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=-0.15) 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 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -2.65! C(o=-2.6!,f=-2.8!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0.0808 X(o=0.081,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -29.629 25.304 4.848 1.00 0.00 N ATOM 2 CA THR A 1 -28.921 25.281 6.117 1.00 0.00 C ATOM 3 C THR A 1 -29.524 24.223 7.044 1.00 0.00 C ATOM 4 O THR A 1 -28.825 23.317 7.494 1.00 0.00 O ATOM 5 CB THR A 1 -28.957 26.694 6.704 1.00 0.00 C ATOM 6 OG1 THR A 1 -28.102 27.446 5.847 1.00 0.00 O ATOM 7 CG2 THR A 1 -28.278 26.776 8.073 1.00 0.00 C ATOM 0 H1 THR A 1 -29.209 26.027 4.229 1.00 0.00 H new ATOM 0 H2 THR A 1 -29.555 24.372 4.392 1.00 0.00 H new ATOM 0 H3 THR A 1 -30.631 25.530 5.013 1.00 0.00 H new ATOM 0 HA THR A 1 -27.878 24.995 5.983 1.00 0.00 H new ATOM 0 HB THR A 1 -29.992 27.026 6.792 1.00 0.00 H new ATOM 0 HG1 THR A 1 -28.068 28.376 6.153 1.00 0.00 H new ATOM 0 HG21 THR A 1 -28.331 27.799 8.445 1.00 0.00 H new ATOM 0 HG22 THR A 1 -28.785 26.109 8.771 1.00 0.00 H new ATOM 0 HG23 THR A 1 -27.234 26.478 7.980 1.00 0.00 H new ATOM 15 N SER A 2 -30.815 24.374 7.302 1.00 0.00 N ATOM 16 CA SER A 2 -31.519 23.443 8.167 1.00 0.00 C ATOM 17 C SER A 2 -32.484 22.590 7.342 1.00 0.00 C ATOM 18 O SER A 2 -32.983 21.572 7.820 1.00 0.00 O ATOM 19 CB SER A 2 -32.276 24.183 9.272 1.00 0.00 C ATOM 20 OG SER A 2 -31.471 24.380 10.431 1.00 0.00 O ATOM 0 H SER A 2 -31.392 25.127 6.927 1.00 0.00 H new ATOM 0 HA SER A 2 -30.783 22.793 8.641 1.00 0.00 H new ATOM 0 HB2 SER A 2 -32.613 25.149 8.896 1.00 0.00 H new ATOM 0 HB3 SER A 2 -33.168 23.617 9.542 1.00 0.00 H new ATOM 0 HG SER A 2 -31.990 24.857 11.112 1.00 0.00 H new ATOM 26 N SER A 3 -32.718 23.035 6.116 1.00 0.00 N ATOM 27 CA SER A 3 -33.614 22.325 5.220 1.00 0.00 C ATOM 28 C SER A 3 -32.816 21.372 4.328 1.00 0.00 C ATOM 29 O SER A 3 -33.334 20.347 3.889 1.00 0.00 O ATOM 30 CB SER A 3 -34.424 23.301 4.363 1.00 0.00 C ATOM 31 OG SER A 3 -35.661 22.737 3.936 1.00 0.00 O ATOM 0 H SER A 3 -32.302 23.879 5.722 1.00 0.00 H new ATOM 0 HA SER A 3 -34.313 21.747 5.824 1.00 0.00 H new ATOM 0 HB2 SER A 3 -34.618 24.210 4.933 1.00 0.00 H new ATOM 0 HB3 SER A 3 -33.838 23.591 3.491 1.00 0.00 H new ATOM 0 HG SER A 3 -36.149 23.391 3.393 1.00 0.00 H new ATOM 37 N ILE A 4 -31.568 21.745 4.087 1.00 0.00 N ATOM 38 CA ILE A 4 -30.693 20.936 3.256 1.00 0.00 C ATOM 39 C ILE A 4 -30.168 19.754 4.073 1.00 0.00 C ATOM 40 O ILE A 4 -30.461 18.600 3.762 1.00 0.00 O ATOM 41 CB ILE A 4 -29.587 21.798 2.643 1.00 0.00 C ATOM 42 CG1 ILE A 4 -30.173 22.852 1.701 1.00 0.00 C ATOM 43 CG2 ILE A 4 -28.535 20.930 1.950 1.00 0.00 C ATOM 44 CD1 ILE A 4 -30.866 22.195 0.506 1.00 0.00 C ATOM 0 H ILE A 4 -31.142 22.597 4.453 1.00 0.00 H new ATOM 0 HA ILE A 4 -31.247 20.521 2.414 1.00 0.00 H new ATOM 0 HB ILE A 4 -29.083 22.331 3.449 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -30.886 23.473 2.243 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -29.380 23.511 1.349 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -27.761 21.568 1.523 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -28.087 20.252 2.676 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -29.007 20.351 1.156 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -31.274 22.966 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -30.145 21.594 -0.048 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -31.674 21.556 0.861 1.00 0.00 H new ATOM 56 N VAL A 5 -29.402 20.081 5.104 1.00 0.00 N ATOM 57 CA VAL A 5 -28.834 19.061 5.969 1.00 0.00 C ATOM 58 C VAL A 5 -29.879 17.972 6.219 1.00 0.00 C ATOM 59 O VAL A 5 -29.657 16.807 5.891 1.00 0.00 O ATOM 60 CB VAL A 5 -28.315 19.699 7.259 1.00 0.00 C ATOM 61 CG1 VAL A 5 -27.985 18.631 8.303 1.00 0.00 C ATOM 62 CG2 VAL A 5 -27.101 20.588 6.981 1.00 0.00 C ATOM 0 H VAL A 5 -29.162 21.039 5.360 1.00 0.00 H new ATOM 0 HA VAL A 5 -27.978 18.586 5.490 1.00 0.00 H new ATOM 0 HB VAL A 5 -29.106 20.330 7.663 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -27.618 19.110 9.211 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -28.883 18.057 8.533 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -27.218 17.963 7.910 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -26.752 21.029 7.914 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -26.304 19.988 6.543 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -27.382 21.381 6.288 1.00 0.00 H new ATOM 72 N HIS A 6 -30.996 18.389 6.797 1.00 0.00 N ATOM 73 CA HIS A 6 -32.075 17.463 7.095 1.00 0.00 C ATOM 74 C HIS A 6 -32.243 16.480 5.935 1.00 0.00 C ATOM 75 O HIS A 6 -32.216 15.267 6.136 1.00 0.00 O ATOM 76 CB HIS A 6 -33.364 18.219 7.423 1.00 0.00 C ATOM 77 CG HIS A 6 -34.089 17.699 8.641 1.00 0.00 C ATOM 78 ND1 HIS A 6 -33.519 17.685 9.903 1.00 0.00 N ATOM 79 CD2 HIS A 6 -35.341 17.177 8.779 1.00 0.00 C ATOM 80 CE1 HIS A 6 -34.398 17.174 10.753 1.00 0.00 C ATOM 81 NE2 HIS A 6 -35.526 16.859 10.054 1.00 0.00 N ATOM 0 H HIS A 6 -31.177 19.356 7.067 1.00 0.00 H new ATOM 0 HA HIS A 6 -31.826 16.883 7.984 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -33.126 19.272 7.576 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -34.033 18.165 6.564 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -36.061 17.045 7.985 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -34.248 17.032 11.813 1.00 0.00 H new ATOM 0 HE2 HIS A 6 -36.372 16.447 10.447 1.00 0.00 H new ATOM 90 N LEU A 7 -32.413 17.040 4.747 1.00 0.00 N ATOM 91 CA LEU A 7 -32.585 16.228 3.554 1.00 0.00 C ATOM 92 C LEU A 7 -31.466 15.187 3.486 1.00 0.00 C ATOM 93 O LEU A 7 -31.724 14.008 3.246 1.00 0.00 O ATOM 94 CB LEU A 7 -32.677 17.114 2.311 1.00 0.00 C ATOM 95 CG LEU A 7 -33.941 16.953 1.464 1.00 0.00 C ATOM 96 CD1 LEU A 7 -34.111 18.131 0.503 1.00 0.00 C ATOM 97 CD2 LEU A 7 -33.943 15.610 0.731 1.00 0.00 C ATOM 0 H LEU A 7 -32.435 18.047 4.584 1.00 0.00 H new ATOM 0 HA LEU A 7 -33.527 15.682 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -32.604 18.155 2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -31.812 16.911 1.679 1.00 0.00 H new ATOM 0 HG LEU A 7 -34.802 16.956 2.132 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -35.017 17.991 -0.087 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -34.188 19.057 1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -33.249 18.185 -0.162 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -34.852 15.521 0.137 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -33.074 15.552 0.076 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -33.904 14.799 1.458 1.00 0.00 H new ATOM 109 N CYS A 8 -30.247 15.660 3.700 1.00 0.00 N ATOM 110 CA CYS A 8 -29.088 14.784 3.666 1.00 0.00 C ATOM 111 C CYS A 8 -29.361 13.589 4.580 1.00 0.00 C ATOM 112 O CYS A 8 -28.769 12.524 4.410 1.00 0.00 O ATOM 113 CB CYS A 8 -27.808 15.524 4.061 1.00 0.00 C ATOM 114 SG CYS A 8 -26.427 15.010 2.976 1.00 0.00 S ATOM 0 H CYS A 8 -30.037 16.638 3.898 1.00 0.00 H new ATOM 0 HA CYS A 8 -28.926 14.431 2.648 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -27.962 16.600 3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -27.562 15.312 5.102 1.00 0.00 H new ATOM 0 HG CYS A 8 -25.346 15.646 3.319 1.00 0.00 H new ATOM 120 N ALA A 9 -30.259 13.804 5.530 1.00 0.00 N ATOM 121 CA ALA A 9 -30.619 12.757 6.471 1.00 0.00 C ATOM 122 C ALA A 9 -32.040 12.275 6.173 1.00 0.00 C ATOM 123 O ALA A 9 -32.827 12.046 7.091 1.00 0.00 O ATOM 124 CB ALA A 9 -30.469 13.282 7.900 1.00 0.00 C ATOM 0 H ALA A 9 -30.748 14.688 5.668 1.00 0.00 H new ATOM 0 HA ALA A 9 -29.952 11.901 6.366 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -30.739 12.497 8.606 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -29.435 13.584 8.070 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -31.126 14.140 8.043 1.00 0.00 H new ATOM 130 N ILE A 10 -32.326 12.137 4.887 1.00 0.00 N ATOM 131 CA ILE A 10 -33.639 11.686 4.457 1.00 0.00 C ATOM 132 C ILE A 10 -33.501 10.894 3.156 1.00 0.00 C ATOM 133 O ILE A 10 -34.043 9.797 3.032 1.00 0.00 O ATOM 134 CB ILE A 10 -34.605 12.869 4.357 1.00 0.00 C ATOM 135 CG1 ILE A 10 -34.852 13.493 5.732 1.00 0.00 C ATOM 136 CG2 ILE A 10 -35.909 12.455 3.673 1.00 0.00 C ATOM 137 CD1 ILE A 10 -35.798 14.691 5.629 1.00 0.00 C ATOM 0 H ILE A 10 -31.671 12.329 4.129 1.00 0.00 H new ATOM 0 HA ILE A 10 -34.071 11.012 5.196 1.00 0.00 H new ATOM 0 HB ILE A 10 -34.144 13.635 3.734 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -35.277 12.746 6.403 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -33.904 13.810 6.167 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -36.578 13.314 3.615 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -35.694 12.094 2.667 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -36.386 11.662 4.249 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -35.957 15.116 6.620 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -35.359 15.446 4.977 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -36.753 14.366 5.217 1.00 0.00 H new ATOM 149 N SER A 11 -32.772 11.480 2.218 1.00 0.00 N ATOM 150 CA SER A 11 -32.555 10.843 0.930 1.00 0.00 C ATOM 151 C SER A 11 -31.533 9.713 1.071 1.00 0.00 C ATOM 152 O SER A 11 -31.702 8.642 0.491 1.00 0.00 O ATOM 153 CB SER A 11 -32.085 11.857 -0.114 1.00 0.00 C ATOM 154 OG SER A 11 -32.904 11.841 -1.280 1.00 0.00 O ATOM 0 H SER A 11 -32.324 12.390 2.324 1.00 0.00 H new ATOM 0 HA SER A 11 -33.503 10.426 0.590 1.00 0.00 H new ATOM 0 HB2 SER A 11 -32.094 12.856 0.321 1.00 0.00 H new ATOM 0 HB3 SER A 11 -31.054 11.639 -0.392 1.00 0.00 H new ATOM 0 HG SER A 11 -32.572 12.503 -1.922 1.00 0.00 H new ATOM 160 N LEU A 12 -30.494 9.991 1.846 1.00 0.00 N ATOM 161 CA LEU A 12 -29.445 9.011 2.070 1.00 0.00 C ATOM 162 C LEU A 12 -29.967 7.916 3.002 1.00 0.00 C ATOM 163 O LEU A 12 -29.984 6.741 2.637 1.00 0.00 O ATOM 164 CB LEU A 12 -28.173 9.695 2.576 1.00 0.00 C ATOM 165 CG LEU A 12 -27.119 8.776 3.197 1.00 0.00 C ATOM 166 CD1 LEU A 12 -26.220 8.167 2.119 1.00 0.00 C ATOM 167 CD2 LEU A 12 -26.312 9.512 4.268 1.00 0.00 C ATOM 0 H LEU A 12 -30.357 10.880 2.326 1.00 0.00 H new ATOM 0 HA LEU A 12 -29.168 8.527 1.133 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -27.715 10.229 1.743 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -28.456 10.443 3.317 1.00 0.00 H new ATOM 0 HG LEU A 12 -27.633 7.952 3.692 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -25.480 7.518 2.587 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -26.827 7.585 1.426 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -25.712 8.964 1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -25.570 8.836 4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -25.808 10.368 3.820 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -26.982 9.857 5.056 1.00 0.00 H new ATOM 179 N ASP A 13 -30.380 8.339 4.188 1.00 0.00 N ATOM 180 CA ASP A 13 -30.900 7.408 5.175 1.00 0.00 C ATOM 181 C ASP A 13 -31.783 6.372 4.476 1.00 0.00 C ATOM 182 O ASP A 13 -31.657 5.174 4.726 1.00 0.00 O ATOM 183 CB ASP A 13 -31.756 8.132 6.217 1.00 0.00 C ATOM 184 CG ASP A 13 -31.007 8.567 7.478 1.00 0.00 C ATOM 185 OD1 ASP A 13 -29.867 9.055 7.322 1.00 0.00 O ATOM 186 OD2 ASP A 13 -31.592 8.402 8.570 1.00 0.00 O ATOM 0 H ASP A 13 -30.365 9.314 4.488 1.00 0.00 H new ATOM 0 HA ASP A 13 -30.053 6.933 5.670 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -32.199 9.013 5.753 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -32.578 7.478 6.508 1.00 0.00 H new ATOM 191 N ARG A 14 -32.657 6.871 3.614 1.00 0.00 N ATOM 192 CA ARG A 14 -33.560 6.003 2.878 1.00 0.00 C ATOM 193 C ARG A 14 -32.813 4.769 2.368 1.00 0.00 C ATOM 194 O ARG A 14 -33.037 3.660 2.850 1.00 0.00 O ATOM 195 CB ARG A 14 -34.186 6.739 1.691 1.00 0.00 C ATOM 196 CG ARG A 14 -35.619 6.265 1.445 1.00 0.00 C ATOM 197 CD ARG A 14 -35.663 5.188 0.359 1.00 0.00 C ATOM 198 NE ARG A 14 -35.786 3.849 0.978 1.00 0.00 N ATOM 199 CZ ARG A 14 -36.950 3.293 1.340 1.00 0.00 C ATOM 200 NH1 ARG A 14 -38.098 3.956 1.147 1.00 0.00 N ATOM 201 NH2 ARG A 14 -36.966 2.073 1.895 1.00 0.00 N ATOM 0 H ARG A 14 -32.759 7.865 3.409 1.00 0.00 H new ATOM 0 HA ARG A 14 -34.353 5.695 3.560 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -34.182 7.812 1.881 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -33.585 6.571 0.797 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -36.039 5.870 2.370 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -36.239 7.111 1.148 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -36.506 5.368 -0.309 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -34.759 5.235 -0.248 1.00 0.00 H new ATOM 0 HE ARG A 14 -34.931 3.316 1.139 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -38.086 4.884 0.724 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -38.984 3.533 1.423 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -36.092 1.568 2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -37.852 1.650 2.171 1.00 0.00 H new ATOM 215 N TYR A 15 -31.940 5.003 1.399 1.00 0.00 N ATOM 216 CA TYR A 15 -31.159 3.925 0.818 1.00 0.00 C ATOM 217 C TYR A 15 -30.155 3.369 1.830 1.00 0.00 C ATOM 218 O TYR A 15 -29.965 2.157 1.921 1.00 0.00 O ATOM 219 CB TYR A 15 -30.395 4.542 -0.355 1.00 0.00 C ATOM 220 CG TYR A 15 -31.286 5.262 -1.368 1.00 0.00 C ATOM 221 CD1 TYR A 15 -32.376 4.613 -1.913 1.00 0.00 C ATOM 222 CD2 TYR A 15 -31.001 6.561 -1.738 1.00 0.00 C ATOM 223 CE1 TYR A 15 -33.215 5.291 -2.867 1.00 0.00 C ATOM 224 CE2 TYR A 15 -31.840 7.238 -2.692 1.00 0.00 C ATOM 225 CZ TYR A 15 -32.906 6.570 -3.209 1.00 0.00 C ATOM 226 OH TYR A 15 -33.698 7.210 -4.110 1.00 0.00 O ATOM 0 H TYR A 15 -31.756 5.924 1.002 1.00 0.00 H new ATOM 0 HA TYR A 15 -31.807 3.105 0.509 1.00 0.00 H new ATOM 0 HB2 TYR A 15 -29.661 5.248 0.034 1.00 0.00 H new ATOM 0 HB3 TYR A 15 -29.841 3.756 -0.868 1.00 0.00 H new ATOM 0 HD1 TYR A 15 -32.599 3.597 -1.624 1.00 0.00 H new ATOM 0 HD2 TYR A 15 -30.149 7.069 -1.312 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -34.070 4.795 -3.301 1.00 0.00 H new ATOM 0 HE2 TYR A 15 -31.628 8.254 -2.991 1.00 0.00 H new ATOM 0 HH TYR A 15 -33.358 8.117 -4.258 1.00 0.00 H new ATOM 236 N TRP A 16 -29.537 4.283 2.565 1.00 0.00 N ATOM 237 CA TRP A 16 -28.557 3.899 3.567 1.00 0.00 C ATOM 238 C TRP A 16 -29.130 2.726 4.364 1.00 0.00 C ATOM 239 O TRP A 16 -28.515 1.664 4.441 1.00 0.00 O ATOM 240 CB TRP A 16 -28.177 5.092 4.447 1.00 0.00 C ATOM 241 CG TRP A 16 -27.983 4.739 5.923 1.00 0.00 C ATOM 242 CD1 TRP A 16 -28.900 4.740 6.900 1.00 0.00 C ATOM 243 CD2 TRP A 16 -26.751 4.330 6.554 1.00 0.00 C ATOM 244 NE1 TRP A 16 -28.352 4.364 8.109 1.00 0.00 N ATOM 245 CE2 TRP A 16 -27.003 4.107 7.892 1.00 0.00 C ATOM 246 CE3 TRP A 16 -25.465 4.156 6.012 1.00 0.00 C ATOM 247 CZ2 TRP A 16 -26.020 3.696 8.800 1.00 0.00 C ATOM 248 CZ3 TRP A 16 -24.493 3.745 6.933 1.00 0.00 C ATOM 249 CH2 TRP A 16 -24.732 3.516 8.283 1.00 0.00 C ATOM 0 H TRP A 16 -29.696 5.287 2.486 1.00 0.00 H new ATOM 0 HA TRP A 16 -27.628 3.578 3.095 1.00 0.00 H new ATOM 0 HB2 TRP A 16 -27.256 5.533 4.065 1.00 0.00 H new ATOM 0 HB3 TRP A 16 -28.953 5.853 4.365 1.00 0.00 H new ATOM 0 HD1 TRP A 16 -29.938 5.002 6.759 1.00 0.00 H new ATOM 0 HE1 TRP A 16 -28.846 4.288 8.998 1.00 0.00 H new ATOM 0 HE3 TRP A 16 -25.244 4.326 4.968 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 -26.243 3.527 9.843 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 -23.487 3.596 6.569 1.00 0.00 H new ATOM 0 HH2 TRP A 16 -23.927 3.200 8.930 1.00 0.00 H new ATOM 260 N SER A 17 -30.301 2.958 4.939 1.00 0.00 N ATOM 261 CA SER A 17 -30.964 1.934 5.728 1.00 0.00 C ATOM 262 C SER A 17 -30.789 0.567 5.063 1.00 0.00 C ATOM 263 O SER A 17 -30.583 -0.437 5.745 1.00 0.00 O ATOM 264 CB SER A 17 -32.450 2.251 5.905 1.00 0.00 C ATOM 265 OG SER A 17 -33.107 1.289 6.727 1.00 0.00 O ATOM 0 H SER A 17 -30.808 3.841 4.874 1.00 0.00 H new ATOM 0 HA SER A 17 -30.505 1.913 6.716 1.00 0.00 H new ATOM 0 HB2 SER A 17 -32.559 3.241 6.348 1.00 0.00 H new ATOM 0 HB3 SER A 17 -32.933 2.283 4.928 1.00 0.00 H new ATOM 0 HG SER A 17 -34.053 1.527 6.817 1.00 0.00 H new ATOM 271 N ILE A 18 -30.876 0.571 3.741 1.00 0.00 N ATOM 272 CA ILE A 18 -30.730 -0.656 2.977 1.00 0.00 C ATOM 273 C ILE A 18 -29.252 -1.047 2.926 1.00 0.00 C ATOM 274 O ILE A 18 -28.904 -2.205 3.152 1.00 0.00 O ATOM 275 CB ILE A 18 -31.375 -0.509 1.598 1.00 0.00 C ATOM 276 CG1 ILE A 18 -32.855 -0.139 1.721 1.00 0.00 C ATOM 277 CG2 ILE A 18 -31.169 -1.771 0.758 1.00 0.00 C ATOM 278 CD1 ILE A 18 -33.375 0.483 0.424 1.00 0.00 C ATOM 0 H ILE A 18 -31.046 1.405 3.179 1.00 0.00 H new ATOM 0 HA ILE A 18 -31.260 -1.474 3.465 1.00 0.00 H new ATOM 0 HB ILE A 18 -30.880 0.310 1.076 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -33.437 -1.029 1.960 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -32.991 0.562 2.545 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -31.637 -1.639 -0.217 1.00 0.00 H new ATOM 0 HG22 ILE A 18 -30.102 -1.951 0.627 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -31.621 -2.623 1.265 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -34.429 0.736 0.539 1.00 0.00 H new ATOM 0 HD12 ILE A 18 -32.807 1.386 0.200 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -33.260 -0.230 -0.393 1.00 0.00 H new ATOM 290 N THR A 19 -28.421 -0.059 2.628 1.00 0.00 N ATOM 291 CA THR A 19 -26.989 -0.284 2.544 1.00 0.00 C ATOM 292 C THR A 19 -26.485 -0.991 3.804 1.00 0.00 C ATOM 293 O THR A 19 -25.679 -1.916 3.721 1.00 0.00 O ATOM 294 CB THR A 19 -26.311 1.064 2.293 1.00 0.00 C ATOM 295 OG1 THR A 19 -26.627 1.364 0.936 1.00 0.00 O ATOM 296 CG2 THR A 19 -24.785 0.964 2.306 1.00 0.00 C ATOM 0 H THR A 19 -28.713 0.900 2.442 1.00 0.00 H new ATOM 0 HA THR A 19 -26.742 -0.948 1.715 1.00 0.00 H new ATOM 0 HB THR A 19 -26.634 1.779 3.050 1.00 0.00 H new ATOM 0 HG1 THR A 19 -26.227 2.224 0.690 1.00 0.00 H new ATOM 0 HG21 THR A 19 -24.354 1.948 2.123 1.00 0.00 H new ATOM 0 HG22 THR A 19 -24.453 0.597 3.277 1.00 0.00 H new ATOM 0 HG23 THR A 19 -24.459 0.275 1.527 1.00 0.00 H new ATOM 304 N GLN A 20 -26.983 -0.529 4.942 1.00 0.00 N ATOM 305 CA GLN A 20 -26.594 -1.106 6.218 1.00 0.00 C ATOM 306 C GLN A 20 -27.483 -2.305 6.551 1.00 0.00 C ATOM 307 O GLN A 20 -27.986 -2.419 7.668 1.00 0.00 O ATOM 308 CB GLN A 20 -26.646 -0.058 7.331 1.00 0.00 C ATOM 309 CG GLN A 20 -28.076 0.441 7.548 1.00 0.00 C ATOM 310 CD GLN A 20 -28.686 -0.173 8.810 1.00 0.00 C ATOM 311 OE1 GLN A 20 -29.716 -0.826 8.778 1.00 0.00 O ATOM 312 NE2 GLN A 20 -27.994 0.072 9.919 1.00 0.00 N ATOM 0 H GLN A 20 -27.652 0.238 5.007 1.00 0.00 H new ATOM 0 HA GLN A 20 -25.564 -1.454 6.139 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -26.262 -0.486 8.257 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -25.999 0.781 7.076 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -28.077 1.528 7.631 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -28.689 0.187 6.683 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -27.139 0.627 9.875 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -28.318 -0.295 10.814 1.00 0.00 H new ATOM 321 N ALA A 21 -27.650 -3.171 5.562 1.00 0.00 N ATOM 322 CA ALA A 21 -28.469 -4.358 5.736 1.00 0.00 C ATOM 323 C ALA A 21 -28.396 -5.214 4.470 1.00 0.00 C ATOM 324 O ALA A 21 -29.385 -5.827 4.073 1.00 0.00 O ATOM 325 CB ALA A 21 -29.902 -3.943 6.077 1.00 0.00 C ATOM 0 H ALA A 21 -27.232 -3.074 4.637 1.00 0.00 H new ATOM 0 HA ALA A 21 -28.098 -4.962 6.564 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -30.517 -4.833 6.208 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -29.903 -3.363 7.000 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -30.308 -3.337 5.267 1.00 0.00 H new ATOM 331 N ILE A 22 -27.213 -5.227 3.872 1.00 0.00 N ATOM 332 CA ILE A 22 -26.998 -5.998 2.659 1.00 0.00 C ATOM 333 C ILE A 22 -25.659 -6.732 2.757 1.00 0.00 C ATOM 334 O ILE A 22 -25.625 -7.957 2.860 1.00 0.00 O ATOM 335 CB ILE A 22 -27.117 -5.101 1.425 1.00 0.00 C ATOM 336 CG1 ILE A 22 -28.566 -4.657 1.208 1.00 0.00 C ATOM 337 CG2 ILE A 22 -26.537 -5.788 0.188 1.00 0.00 C ATOM 338 CD1 ILE A 22 -28.655 -3.596 0.109 1.00 0.00 C ATOM 0 H ILE A 22 -26.395 -4.717 4.204 1.00 0.00 H new ATOM 0 HA ILE A 22 -27.772 -6.757 2.549 1.00 0.00 H new ATOM 0 HB ILE A 22 -26.526 -4.202 1.599 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -29.177 -5.518 0.938 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -28.971 -4.258 2.138 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -26.635 -5.128 -0.674 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -25.484 -6.011 0.356 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -27.079 -6.715 -0.001 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -29.695 -3.298 -0.025 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -28.062 -2.727 0.394 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -28.272 -4.007 -0.825 1.00 0.00 H new ATOM 350 N GLU A 23 -24.589 -5.952 2.723 1.00 0.00 N ATOM 351 CA GLU A 23 -23.251 -6.513 2.807 1.00 0.00 C ATOM 352 C GLU A 23 -23.137 -7.435 4.023 1.00 0.00 C ATOM 353 O GLU A 23 -22.267 -8.303 4.069 1.00 0.00 O ATOM 354 CB GLU A 23 -22.195 -5.407 2.858 1.00 0.00 C ATOM 355 CG GLU A 23 -20.890 -5.864 2.202 1.00 0.00 C ATOM 356 CD GLU A 23 -20.434 -4.867 1.134 1.00 0.00 C ATOM 357 OE1 GLU A 23 -20.277 -3.681 1.496 1.00 0.00 O ATOM 358 OE2 GLU A 23 -20.254 -5.314 -0.019 1.00 0.00 O ATOM 0 H GLU A 23 -24.621 -4.936 2.638 1.00 0.00 H new ATOM 0 HA GLU A 23 -23.069 -7.103 1.909 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -22.569 -4.518 2.350 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -22.007 -5.127 3.894 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -20.115 -5.969 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -21.030 -6.846 1.751 1.00 0.00 H new ATOM 365 N TYR A 24 -24.030 -7.215 4.978 1.00 0.00 N ATOM 366 CA TYR A 24 -24.041 -8.015 6.190 1.00 0.00 C ATOM 367 C TYR A 24 -24.258 -9.495 5.869 1.00 0.00 C ATOM 368 O TYR A 24 -23.702 -10.367 6.534 1.00 0.00 O ATOM 369 CB TYR A 24 -25.221 -7.507 7.020 1.00 0.00 C ATOM 370 CG TYR A 24 -25.234 -8.019 8.462 1.00 0.00 C ATOM 371 CD1 TYR A 24 -24.300 -7.556 9.367 1.00 0.00 C ATOM 372 CD2 TYR A 24 -26.180 -8.943 8.859 1.00 0.00 C ATOM 373 CE1 TYR A 24 -24.312 -8.037 10.724 1.00 0.00 C ATOM 374 CE2 TYR A 24 -26.192 -9.424 10.216 1.00 0.00 C ATOM 375 CZ TYR A 24 -25.257 -8.947 11.081 1.00 0.00 C ATOM 376 OH TYR A 24 -25.268 -9.401 12.363 1.00 0.00 O ATOM 0 H TYR A 24 -24.750 -6.494 4.936 1.00 0.00 H new ATOM 0 HA TYR A 24 -23.091 -7.926 6.716 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -25.201 -6.417 7.032 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -26.150 -7.803 6.532 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -23.560 -6.833 9.057 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -26.911 -9.305 8.151 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -23.587 -7.683 11.442 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -26.926 -10.147 10.540 1.00 0.00 H new ATOM 0 HH TYR A 24 -25.998 -10.045 12.476 1.00 0.00 H new ATOM 386 N ASN A 25 -25.069 -9.733 4.848 1.00 0.00 N ATOM 387 CA ASN A 25 -25.366 -11.092 4.430 1.00 0.00 C ATOM 388 C ASN A 25 -25.491 -11.137 2.905 1.00 0.00 C ATOM 389 O ASN A 25 -26.596 -11.090 2.368 1.00 0.00 O ATOM 390 CB ASN A 25 -26.690 -11.575 5.026 1.00 0.00 C ATOM 391 CG ASN A 25 -26.450 -12.609 6.128 1.00 0.00 C ATOM 392 OD1 ASN A 25 -26.275 -13.791 5.878 1.00 0.00 O ATOM 393 ND2 ASN A 25 -26.453 -12.102 7.357 1.00 0.00 N ATOM 0 H ASN A 25 -25.529 -9.007 4.298 1.00 0.00 H new ATOM 0 HA ASN A 25 -24.557 -11.735 4.777 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -27.241 -10.727 5.432 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -27.309 -12.011 4.242 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -26.303 -12.712 8.161 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -26.605 -11.103 7.496 1.00 0.00 H new ATOM 400 N LEU A 26 -24.342 -11.226 2.252 1.00 0.00 N ATOM 401 CA LEU A 26 -24.308 -11.277 0.800 1.00 0.00 C ATOM 402 C LEU A 26 -23.480 -12.485 0.356 1.00 0.00 C ATOM 403 O LEU A 26 -24.001 -13.398 -0.283 1.00 0.00 O ATOM 404 CB LEU A 26 -23.813 -9.948 0.229 1.00 0.00 C ATOM 405 CG LEU A 26 -23.288 -9.989 -1.208 1.00 0.00 C ATOM 406 CD1 LEU A 26 -24.438 -9.932 -2.214 1.00 0.00 C ATOM 407 CD2 LEU A 26 -22.260 -8.881 -1.448 1.00 0.00 C ATOM 0 H LEU A 26 -23.427 -11.264 2.702 1.00 0.00 H new ATOM 0 HA LEU A 26 -25.312 -11.414 0.400 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -24.630 -9.228 0.276 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -23.019 -9.571 0.874 1.00 0.00 H new ATOM 0 HG LEU A 26 -22.777 -10.940 -1.358 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -24.037 -9.963 -3.227 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -25.099 -10.785 -2.059 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -24.999 -9.008 -2.074 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -21.903 -8.933 -2.477 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -22.724 -7.910 -1.273 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -21.420 -9.010 -0.765 1.00 0.00 H new ATOM 419 N LYS A 27 -22.205 -12.450 0.711 1.00 0.00 N ATOM 420 CA LYS A 27 -21.300 -13.530 0.357 1.00 0.00 C ATOM 421 C LYS A 27 -20.495 -13.941 1.592 1.00 0.00 C ATOM 422 O LYS A 27 -19.274 -13.791 1.620 1.00 0.00 O ATOM 423 CB LYS A 27 -20.431 -13.132 -0.838 1.00 0.00 C ATOM 424 CG LYS A 27 -19.380 -14.203 -1.134 1.00 0.00 C ATOM 425 CD LYS A 27 -19.239 -14.432 -2.640 1.00 0.00 C ATOM 426 CE LYS A 27 -19.839 -15.778 -3.049 1.00 0.00 C ATOM 427 NZ LYS A 27 -19.029 -16.403 -4.119 1.00 0.00 N ATOM 0 H LYS A 27 -21.777 -11.691 1.240 1.00 0.00 H new ATOM 0 HA LYS A 27 -21.862 -14.407 0.035 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -21.060 -12.983 -1.716 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -19.939 -12.181 -0.633 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -18.420 -13.900 -0.717 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -19.659 -15.136 -0.645 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -19.737 -13.628 -3.182 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -18.186 -14.399 -2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -19.884 -16.441 -2.185 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -20.863 -15.636 -3.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -19.450 -17.316 -4.385 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -19.008 -15.777 -4.949 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -18.059 -16.556 -3.776 1.00 0.00 H new