USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 236 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 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ -160:sc= -0.0614 (180deg=-0.654) USER MOD Single : A 10 HIS : no HD1:sc= -3.28! C(o=-3.3!,f=-3!) USER MOD Single : A 11 HIS : no HD1:sc= -1.9 K(o=-1.9,f=-0.49) USER MOD Single : A 14 HIS : no HD1:sc= -0.726 K(o=-0.73,f=-0.052) USER MOD Single : A 18 HIS : no HD1:sc= -4.72! K(o=-4.7!,f=-1.1) USER MOD Single : A 24 LYS NZ :NH3+ 136:sc= 0 (180deg=-0.28) USER MOD Single : A 25 LYS NZ :NH3+ -153:sc= -0.0919 (180deg=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -14.386 -6.154 -11.585 1.00 0.00 N ATOM 2 CA LYS A 1 -12.982 -6.618 -11.729 1.00 0.00 C ATOM 3 C LYS A 1 -12.397 -6.036 -13.013 1.00 0.00 C ATOM 4 O LYS A 1 -11.923 -6.771 -13.882 1.00 0.00 O ATOM 5 CB LYS A 1 -12.953 -8.158 -11.772 1.00 0.00 C ATOM 6 CG LYS A 1 -11.751 -8.681 -10.976 1.00 0.00 C ATOM 7 CD LYS A 1 -11.976 -10.159 -10.644 1.00 0.00 C ATOM 8 CE LYS A 1 -10.952 -10.631 -9.606 1.00 0.00 C ATOM 9 NZ LYS A 1 -9.624 -10.812 -10.254 1.00 0.00 N ATOM 0 H1 LYS A 1 -14.793 -6.546 -10.712 1.00 0.00 H new ATOM 0 H2 LYS A 1 -14.405 -5.115 -11.540 1.00 0.00 H new ATOM 0 H3 LYS A 1 -14.943 -6.476 -12.402 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.386 -6.282 -10.881 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -13.877 -8.559 -11.357 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -12.893 -8.500 -12.805 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -10.835 -8.561 -11.555 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -11.627 -8.104 -10.059 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.986 -10.303 -10.261 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.890 -10.760 -11.549 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.877 -9.903 -8.799 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.280 -11.570 -9.159 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.933 -11.132 -9.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -9.700 -11.523 -11.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.310 -9.908 -10.660 1.00 0.00 H new ATOM 25 N LYS A 2 -12.427 -4.710 -13.128 1.00 0.00 N ATOM 26 CA LYS A 2 -11.890 -4.037 -14.301 1.00 0.00 C ATOM 27 C LYS A 2 -10.961 -2.915 -13.863 1.00 0.00 C ATOM 28 O LYS A 2 -11.271 -1.732 -14.032 1.00 0.00 O ATOM 29 CB LYS A 2 -13.025 -3.464 -15.157 1.00 0.00 C ATOM 30 CG LYS A 2 -13.565 -4.550 -16.091 1.00 0.00 C ATOM 31 CD LYS A 2 -13.071 -4.299 -17.522 1.00 0.00 C ATOM 32 CE LYS A 2 -13.845 -5.191 -18.503 1.00 0.00 C ATOM 33 NZ LYS A 2 -14.058 -6.531 -17.892 1.00 0.00 N ATOM 0 H LYS A 2 -12.817 -4.084 -12.423 1.00 0.00 H new ATOM 0 HA LYS A 2 -11.334 -4.760 -14.898 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.824 -3.091 -14.516 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -12.662 -2.617 -15.739 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -13.236 -5.532 -15.750 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.655 -4.553 -16.068 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.207 -3.250 -17.785 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -12.004 -4.509 -17.590 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.804 -4.734 -18.748 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.291 -5.289 -19.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -14.264 -7.224 -18.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.200 -6.819 -17.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -14.859 -6.487 -17.230 1.00 0.00 H new ATOM 47 N ALA A 3 -9.828 -3.298 -13.289 1.00 0.00 N ATOM 48 CA ALA A 3 -8.850 -2.327 -12.819 1.00 0.00 C ATOM 49 C ALA A 3 -8.210 -1.616 -14.004 1.00 0.00 C ATOM 50 O ALA A 3 -7.176 -2.049 -14.514 1.00 0.00 O ATOM 51 CB ALA A 3 -7.767 -3.024 -11.977 1.00 0.00 C ATOM 0 H ALA A 3 -9.564 -4.272 -13.138 1.00 0.00 H new ATOM 0 HA ALA A 3 -9.359 -1.592 -12.196 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.043 -2.286 -11.632 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.230 -3.507 -11.117 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.260 -3.773 -12.585 1.00 0.00 H new ATOM 57 N LEU A 4 -8.831 -0.525 -14.434 1.00 0.00 N ATOM 58 CA LEU A 4 -8.313 0.244 -15.555 1.00 0.00 C ATOM 59 C LEU A 4 -7.638 1.495 -15.028 1.00 0.00 C ATOM 60 O LEU A 4 -6.428 1.515 -14.804 1.00 0.00 O ATOM 61 CB LEU A 4 -9.450 0.621 -16.509 1.00 0.00 C ATOM 62 CG LEU A 4 -9.863 -0.610 -17.315 1.00 0.00 C ATOM 63 CD1 LEU A 4 -11.289 -0.430 -17.838 1.00 0.00 C ATOM 64 CD2 LEU A 4 -8.909 -0.787 -18.496 1.00 0.00 C ATOM 0 H LEU A 4 -9.689 -0.155 -14.025 1.00 0.00 H new ATOM 0 HA LEU A 4 -7.589 -0.358 -16.104 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.301 1.003 -15.945 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.128 1.418 -17.180 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.822 -1.491 -16.674 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -11.580 -1.310 -18.412 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -11.971 -0.303 -16.998 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.333 0.452 -18.478 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.202 -1.665 -19.072 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.951 0.096 -19.133 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -7.892 -0.919 -18.126 1.00 0.00 H new ATOM 76 N LEU A 5 -8.440 2.523 -14.805 1.00 0.00 N ATOM 77 CA LEU A 5 -7.924 3.776 -14.268 1.00 0.00 C ATOM 78 C LEU A 5 -7.103 3.472 -13.029 1.00 0.00 C ATOM 79 O LEU A 5 -6.013 4.016 -12.827 1.00 0.00 O ATOM 80 CB LEU A 5 -9.086 4.718 -13.923 1.00 0.00 C ATOM 81 CG LEU A 5 -8.605 5.844 -12.999 1.00 0.00 C ATOM 82 CD1 LEU A 5 -7.538 6.676 -13.708 1.00 0.00 C ATOM 83 CD2 LEU A 5 -9.787 6.745 -12.636 1.00 0.00 C ATOM 0 H LEU A 5 -9.444 2.518 -14.985 1.00 0.00 H new ATOM 0 HA LEU A 5 -7.296 4.268 -15.010 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.503 5.142 -14.837 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.885 4.158 -13.438 1.00 0.00 H new ATOM 0 HG LEU A 5 -8.182 5.408 -12.094 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -7.200 7.474 -13.047 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -6.693 6.039 -13.968 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.958 7.110 -14.615 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.446 7.545 -11.979 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.209 7.176 -13.544 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.549 6.157 -12.125 1.00 0.00 H new ATOM 95 N ALA A 6 -7.640 2.577 -12.213 1.00 0.00 N ATOM 96 CA ALA A 6 -6.973 2.157 -10.986 1.00 0.00 C ATOM 97 C ALA A 6 -5.567 1.671 -11.295 1.00 0.00 C ATOM 98 O ALA A 6 -4.606 2.074 -10.653 1.00 0.00 O ATOM 99 CB ALA A 6 -7.767 1.037 -10.298 1.00 0.00 C ATOM 0 H ALA A 6 -8.539 2.125 -12.378 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.918 3.014 -10.314 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.255 0.736 -9.384 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -8.766 1.397 -10.052 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.845 0.181 -10.969 1.00 0.00 H new ATOM 105 N LEU A 7 -5.453 0.807 -12.290 1.00 0.00 N ATOM 106 CA LEU A 7 -4.152 0.275 -12.682 1.00 0.00 C ATOM 107 C LEU A 7 -3.166 1.416 -12.897 1.00 0.00 C ATOM 108 O LEU A 7 -2.013 1.362 -12.472 1.00 0.00 O ATOM 109 CB LEU A 7 -4.303 -0.541 -13.975 1.00 0.00 C ATOM 110 CG LEU A 7 -2.981 -1.217 -14.359 1.00 0.00 C ATOM 111 CD1 LEU A 7 -2.050 -0.212 -15.042 1.00 0.00 C ATOM 112 CD2 LEU A 7 -2.296 -1.774 -13.107 1.00 0.00 C ATOM 0 H LEU A 7 -6.238 0.459 -12.840 1.00 0.00 H new ATOM 0 HA LEU A 7 -3.772 -0.371 -11.890 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.077 -1.297 -13.843 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.630 0.112 -14.784 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.196 -2.032 -15.050 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.115 -0.705 -15.309 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.528 0.173 -15.943 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.843 0.613 -14.361 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.358 -2.253 -13.388 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.094 -0.960 -12.410 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.948 -2.506 -12.631 1.00 0.00 H new ATOM 124 N ALA A 8 -3.650 2.446 -13.565 1.00 0.00 N ATOM 125 CA ALA A 8 -2.841 3.626 -13.861 1.00 0.00 C ATOM 126 C ALA A 8 -2.591 4.445 -12.607 1.00 0.00 C ATOM 127 O ALA A 8 -1.452 4.751 -12.258 1.00 0.00 O ATOM 128 CB ALA A 8 -3.568 4.504 -14.882 1.00 0.00 C ATOM 0 H ALA A 8 -4.606 2.494 -13.918 1.00 0.00 H new ATOM 0 HA ALA A 8 -1.885 3.288 -14.261 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -2.963 5.384 -15.102 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -3.731 3.937 -15.799 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -4.529 4.817 -14.474 1.00 0.00 H new ATOM 134 N LEU A 9 -3.677 4.817 -11.960 1.00 0.00 N ATOM 135 CA LEU A 9 -3.605 5.629 -10.748 1.00 0.00 C ATOM 136 C LEU A 9 -2.939 4.868 -9.608 1.00 0.00 C ATOM 137 O LEU A 9 -2.046 5.386 -8.939 1.00 0.00 O ATOM 138 CB LEU A 9 -5.022 6.057 -10.334 1.00 0.00 C ATOM 139 CG LEU A 9 -4.994 6.736 -8.958 1.00 0.00 C ATOM 140 CD1 LEU A 9 -4.056 7.947 -8.991 1.00 0.00 C ATOM 141 CD2 LEU A 9 -6.409 7.198 -8.578 1.00 0.00 C ATOM 0 H LEU A 9 -4.624 4.573 -12.249 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.999 6.510 -10.961 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.434 6.741 -11.076 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.678 5.187 -10.304 1.00 0.00 H new ATOM 0 HG LEU A 9 -4.633 6.021 -8.219 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -4.042 8.423 -8.011 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -3.049 7.620 -9.250 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -4.409 8.660 -9.736 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -6.384 7.679 -7.600 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.773 7.906 -9.322 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.076 6.336 -8.541 1.00 0.00 H new ATOM 153 N HIS A 10 -3.390 3.648 -9.388 1.00 0.00 N ATOM 154 CA HIS A 10 -2.847 2.815 -8.319 1.00 0.00 C ATOM 155 C HIS A 10 -1.438 2.341 -8.670 1.00 0.00 C ATOM 156 O HIS A 10 -0.835 2.805 -9.638 1.00 0.00 O ATOM 157 CB HIS A 10 -3.764 1.606 -8.071 1.00 0.00 C ATOM 158 CG HIS A 10 -3.468 1.020 -6.725 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.497 1.783 -5.570 1.00 0.00 N ATOM 160 CD2 HIS A 10 -3.125 -0.249 -6.332 1.00 0.00 C ATOM 161 CE1 HIS A 10 -3.180 0.975 -4.544 1.00 0.00 C ATOM 162 NE2 HIS A 10 -2.940 -0.277 -4.951 1.00 0.00 N ATOM 0 H HIS A 10 -4.131 3.207 -9.932 1.00 0.00 H new ATOM 0 HA HIS A 10 -2.795 3.413 -7.409 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.809 1.912 -8.124 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.612 0.856 -8.847 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -3.015 -1.097 -6.992 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.125 1.297 -3.515 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -2.679 -1.078 -4.376 1.00 0.00 H new ATOM 171 N HIS A 11 -0.918 1.421 -7.866 1.00 0.00 N ATOM 172 CA HIS A 11 0.422 0.887 -8.082 1.00 0.00 C ATOM 173 C HIS A 11 1.452 2.010 -8.013 1.00 0.00 C ATOM 174 O HIS A 11 2.517 1.930 -8.628 1.00 0.00 O ATOM 175 CB HIS A 11 0.506 0.176 -9.436 1.00 0.00 C ATOM 176 CG HIS A 11 -0.563 -0.879 -9.509 1.00 0.00 C ATOM 177 ND1 HIS A 11 -0.327 -2.197 -9.149 1.00 0.00 N ATOM 178 CD2 HIS A 11 -1.880 -0.826 -9.895 1.00 0.00 C ATOM 179 CE1 HIS A 11 -1.474 -2.875 -9.327 1.00 0.00 C ATOM 180 NE2 HIS A 11 -2.452 -2.088 -9.780 1.00 0.00 N ATOM 0 H HIS A 11 -1.403 1.029 -7.059 1.00 0.00 H new ATOM 0 HA HIS A 11 0.636 0.162 -7.297 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.380 0.895 -10.246 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.489 -0.277 -9.562 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -2.393 0.061 -10.236 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -1.590 -3.930 -9.127 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -3.413 -2.355 -9.996 1.00 0.00 H new ATOM 189 N LEU A 12 1.137 3.046 -7.246 1.00 0.00 N ATOM 190 CA LEU A 12 2.053 4.169 -7.085 1.00 0.00 C ATOM 191 C LEU A 12 3.099 3.808 -6.052 1.00 0.00 C ATOM 192 O LEU A 12 4.242 3.480 -6.386 1.00 0.00 O ATOM 193 CB LEU A 12 1.293 5.423 -6.630 1.00 0.00 C ATOM 194 CG LEU A 12 0.882 6.259 -7.848 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.147 7.313 -7.424 1.00 0.00 C ATOM 196 CD2 LEU A 12 2.113 6.960 -8.426 1.00 0.00 C ATOM 0 H LEU A 12 0.262 3.133 -6.729 1.00 0.00 H new ATOM 0 HA LEU A 12 2.529 4.381 -8.042 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.409 5.136 -6.061 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.920 6.017 -5.966 1.00 0.00 H new ATOM 0 HG LEU A 12 0.445 5.605 -8.603 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -0.438 7.906 -8.291 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.026 6.818 -7.011 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.290 7.965 -6.668 1.00 0.00 H new ATOM 0 HD21 LEU A 12 1.820 7.554 -9.292 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.549 7.612 -7.669 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.848 6.214 -8.729 1.00 0.00 H new ATOM 208 N ALA A 13 2.696 3.845 -4.797 1.00 0.00 N ATOM 209 CA ALA A 13 3.593 3.502 -3.708 1.00 0.00 C ATOM 210 C ALA A 13 2.829 2.871 -2.557 1.00 0.00 C ATOM 211 O ALA A 13 1.750 3.329 -2.182 1.00 0.00 O ATOM 212 CB ALA A 13 4.334 4.736 -3.195 1.00 0.00 C ATOM 0 H ALA A 13 1.755 4.109 -4.505 1.00 0.00 H new ATOM 0 HA ALA A 13 4.317 2.787 -4.099 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.998 4.449 -2.380 1.00 0.00 H new ATOM 0 HB2 ALA A 13 4.920 5.171 -4.005 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.613 5.469 -2.834 1.00 0.00 H new ATOM 218 N HIS A 14 3.419 1.826 -2.006 1.00 0.00 N ATOM 219 CA HIS A 14 2.853 1.082 -0.880 1.00 0.00 C ATOM 220 C HIS A 14 3.554 -0.257 -0.801 1.00 0.00 C ATOM 221 O HIS A 14 4.356 -0.501 0.093 1.00 0.00 O ATOM 222 CB HIS A 14 1.337 0.873 -1.033 1.00 0.00 C ATOM 223 CG HIS A 14 0.623 1.621 0.064 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.277 1.004 0.920 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.673 2.939 0.458 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.730 1.941 1.778 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.183 3.140 1.539 1.00 0.00 N ATOM 0 H HIS A 14 4.316 1.460 -2.327 1.00 0.00 H new ATOM 0 HA HIS A 14 3.005 1.656 0.034 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.005 1.229 -2.008 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.097 -0.189 -0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.284 3.702 -0.001 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.447 1.748 2.562 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.356 4.012 2.040 1.00 0.00 H new ATOM 236 N LEU A 15 3.285 -1.098 -1.780 1.00 0.00 N ATOM 237 CA LEU A 15 3.936 -2.402 -1.856 1.00 0.00 C ATOM 238 C LEU A 15 5.386 -2.187 -2.236 1.00 0.00 C ATOM 239 O LEU A 15 6.261 -2.997 -1.924 1.00 0.00 O ATOM 240 CB LEU A 15 3.248 -3.288 -2.902 1.00 0.00 C ATOM 241 CG LEU A 15 2.055 -4.007 -2.264 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.907 -3.014 -2.036 1.00 0.00 C ATOM 243 CD2 LEU A 15 1.576 -5.128 -3.193 1.00 0.00 C ATOM 0 H LEU A 15 2.624 -0.908 -2.533 1.00 0.00 H new ATOM 0 HA LEU A 15 3.867 -2.904 -0.891 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.912 -2.681 -3.743 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.955 -4.017 -3.298 1.00 0.00 H new ATOM 0 HG LEU A 15 2.363 -4.428 -1.307 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.062 -3.532 -1.582 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.242 -2.216 -1.373 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.600 -2.587 -2.991 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.727 -5.639 -2.739 1.00 0.00 H new ATOM 0 HD22 LEU A 15 1.274 -4.703 -4.150 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.386 -5.840 -3.352 1.00 0.00 H new ATOM 255 N ALA A 16 5.625 -1.066 -2.898 1.00 0.00 N ATOM 256 CA ALA A 16 6.966 -0.703 -3.316 1.00 0.00 C ATOM 257 C ALA A 16 7.711 -0.070 -2.154 1.00 0.00 C ATOM 258 O ALA A 16 8.910 -0.249 -2.010 1.00 0.00 O ATOM 259 CB ALA A 16 6.916 0.285 -4.490 1.00 0.00 C ATOM 0 H ALA A 16 4.905 -0.392 -3.157 1.00 0.00 H new ATOM 0 HA ALA A 16 7.486 -1.606 -3.638 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.931 0.546 -4.790 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.396 -0.175 -5.331 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.385 1.187 -4.184 1.00 0.00 H new ATOM 265 N LEU A 17 6.975 0.662 -1.323 1.00 0.00 N ATOM 266 CA LEU A 17 7.564 1.325 -0.161 1.00 0.00 C ATOM 267 C LEU A 17 8.568 0.395 0.493 1.00 0.00 C ATOM 268 O LEU A 17 9.692 0.779 0.805 1.00 0.00 O ATOM 269 CB LEU A 17 6.450 1.748 0.821 1.00 0.00 C ATOM 270 CG LEU A 17 6.553 0.996 2.161 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.682 1.588 3.009 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.230 1.134 2.920 1.00 0.00 C ATOM 0 H LEU A 17 5.972 0.812 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 17 8.091 2.228 -0.471 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.512 2.821 1.001 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.476 1.556 0.370 1.00 0.00 H new ATOM 0 HG LEU A 17 6.764 -0.055 1.966 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.747 1.050 3.955 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.627 1.496 2.473 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.477 2.641 3.204 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.298 0.603 3.870 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.026 2.188 3.108 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.422 0.709 2.324 1.00 0.00 H new ATOM 284 N HIS A 18 8.153 -0.841 0.656 1.00 0.00 N ATOM 285 CA HIS A 18 9.018 -1.858 1.235 1.00 0.00 C ATOM 286 C HIS A 18 10.211 -2.058 0.331 1.00 0.00 C ATOM 287 O HIS A 18 11.362 -1.895 0.732 1.00 0.00 O ATOM 288 CB HIS A 18 8.273 -3.180 1.363 1.00 0.00 C ATOM 289 CG HIS A 18 6.883 -2.929 1.867 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.537 -3.066 3.200 1.00 0.00 N ATOM 291 CD2 HIS A 18 5.748 -2.525 1.222 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.234 -2.743 3.311 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.705 -2.403 2.130 1.00 0.00 N ATOM 0 H HIS A 18 7.223 -1.172 0.398 1.00 0.00 H new ATOM 0 HA HIS A 18 9.336 -1.531 2.225 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.235 -3.682 0.396 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.804 -3.843 2.046 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.673 -2.330 0.162 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.683 -2.757 4.240 1.00 0.00 H new ATOM 0 HE2 HIS A 18 3.745 -2.117 1.939 1.00 0.00 H new ATOM 302 N LEU A 19 9.904 -2.388 -0.906 1.00 0.00 N ATOM 303 CA LEU A 19 10.930 -2.596 -1.913 1.00 0.00 C ATOM 304 C LEU A 19 11.820 -1.368 -1.964 1.00 0.00 C ATOM 305 O LEU A 19 13.016 -1.452 -2.244 1.00 0.00 O ATOM 306 CB LEU A 19 10.258 -2.838 -3.270 1.00 0.00 C ATOM 307 CG LEU A 19 11.195 -2.456 -4.423 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.875 -3.314 -5.647 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.007 -0.978 -4.788 1.00 0.00 C ATOM 0 H LEU A 19 8.950 -2.519 -1.242 1.00 0.00 H new ATOM 0 HA LEU A 19 11.540 -3.465 -1.667 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.976 -3.887 -3.358 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.340 -2.254 -3.334 1.00 0.00 H new ATOM 0 HG LEU A 19 12.225 -2.623 -4.109 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.541 -3.042 -6.466 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.014 -4.366 -5.400 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.841 -3.146 -5.949 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.677 -0.718 -5.607 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.975 -0.807 -5.095 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.235 -0.357 -3.922 1.00 0.00 H new ATOM 321 N ALA A 20 11.222 -0.231 -1.659 1.00 0.00 N ATOM 322 CA ALA A 20 11.951 1.029 -1.642 1.00 0.00 C ATOM 323 C ALA A 20 12.989 0.979 -0.543 1.00 0.00 C ATOM 324 O ALA A 20 14.178 1.190 -0.776 1.00 0.00 O ATOM 325 CB ALA A 20 10.997 2.203 -1.408 1.00 0.00 C ATOM 0 H ALA A 20 10.234 -0.152 -1.419 1.00 0.00 H new ATOM 0 HA ALA A 20 12.437 1.175 -2.606 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.562 3.135 -1.399 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.257 2.235 -2.208 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.492 2.076 -0.451 1.00 0.00 H new ATOM 331 N LEU A 21 12.530 0.665 0.654 1.00 0.00 N ATOM 332 CA LEU A 21 13.430 0.548 1.789 1.00 0.00 C ATOM 333 C LEU A 21 14.431 -0.547 1.496 1.00 0.00 C ATOM 334 O LEU A 21 15.609 -0.450 1.840 1.00 0.00 O ATOM 335 CB LEU A 21 12.650 0.207 3.061 1.00 0.00 C ATOM 336 CG LEU A 21 12.250 1.501 3.773 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.387 2.351 2.848 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.458 1.163 5.031 1.00 0.00 C ATOM 0 H LEU A 21 11.548 0.487 0.866 1.00 0.00 H new ATOM 0 HA LEU A 21 13.942 1.497 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.762 -0.374 2.812 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.260 -0.411 3.720 1.00 0.00 H new ATOM 0 HG LEU A 21 13.148 2.056 4.042 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.104 3.272 3.358 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.950 2.594 1.947 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.489 1.796 2.576 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.172 2.084 5.539 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.562 0.606 4.758 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.073 0.557 5.696 1.00 0.00 H new ATOM 350 N ALA A 22 13.947 -1.580 0.837 1.00 0.00 N ATOM 351 CA ALA A 22 14.792 -2.703 0.460 1.00 0.00 C ATOM 352 C ALA A 22 15.823 -2.244 -0.561 1.00 0.00 C ATOM 353 O ALA A 22 16.976 -2.678 -0.542 1.00 0.00 O ATOM 354 CB ALA A 22 13.946 -3.829 -0.143 1.00 0.00 C ATOM 0 H ALA A 22 12.972 -1.669 0.550 1.00 0.00 H new ATOM 0 HA ALA A 22 15.296 -3.077 1.351 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.593 -4.662 -0.420 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.214 -4.167 0.590 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.429 -3.461 -1.029 1.00 0.00 H new ATOM 360 N LEU A 23 15.386 -1.366 -1.454 1.00 0.00 N ATOM 361 CA LEU A 23 16.248 -0.828 -2.499 1.00 0.00 C ATOM 362 C LEU A 23 17.166 0.244 -1.930 1.00 0.00 C ATOM 363 O LEU A 23 18.382 0.184 -2.087 1.00 0.00 O ATOM 364 CB LEU A 23 15.388 -0.224 -3.618 1.00 0.00 C ATOM 365 CG LEU A 23 16.284 0.310 -4.744 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.697 -0.840 -5.665 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.510 1.350 -5.554 1.00 0.00 C ATOM 0 H LEU A 23 14.431 -1.008 -1.475 1.00 0.00 H new ATOM 0 HA LEU A 23 16.857 -1.638 -2.901 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.708 -0.979 -4.012 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.773 0.583 -3.219 1.00 0.00 H new ATOM 0 HG LEU A 23 17.175 0.765 -4.311 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.333 -0.457 -6.463 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.245 -1.587 -5.091 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.807 -1.297 -6.098 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.143 1.732 -6.355 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.621 0.889 -5.983 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.214 2.172 -4.902 1.00 0.00 H new ATOM 379 N LYS A 24 16.571 1.222 -1.273 1.00 0.00 N ATOM 380 CA LYS A 24 17.332 2.316 -0.682 1.00 0.00 C ATOM 381 C LYS A 24 18.177 1.821 0.479 1.00 0.00 C ATOM 382 O LYS A 24 19.294 2.292 0.693 1.00 0.00 O ATOM 383 CB LYS A 24 16.387 3.393 -0.167 1.00 0.00 C ATOM 384 CG LYS A 24 15.606 4.006 -1.336 1.00 0.00 C ATOM 385 CD LYS A 24 14.213 4.440 -0.864 1.00 0.00 C ATOM 386 CE LYS A 24 14.313 5.121 0.510 1.00 0.00 C ATOM 387 NZ LYS A 24 15.198 6.320 0.416 1.00 0.00 N ATOM 0 H LYS A 24 15.563 1.285 -1.133 1.00 0.00 H new ATOM 0 HA LYS A 24 17.982 2.725 -1.455 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.696 2.965 0.559 1.00 0.00 H new ATOM 0 HB3 LYS A 24 16.953 4.168 0.350 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.147 4.863 -1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.516 3.280 -2.144 1.00 0.00 H new ATOM 0 HD2 LYS A 24 13.772 5.125 -1.588 1.00 0.00 H new ATOM 0 HD3 LYS A 24 13.554 3.574 -0.803 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.321 5.415 0.853 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.710 4.421 1.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.763 7.114 0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.124 6.102 0.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 15.325 6.580 -0.583 1.00 0.00 H new ATOM 401 N LYS A 25 17.614 0.890 1.232 1.00 0.00 N ATOM 402 CA LYS A 25 18.290 0.331 2.400 1.00 0.00 C ATOM 403 C LYS A 25 18.145 1.289 3.578 1.00 0.00 C ATOM 404 O LYS A 25 17.026 1.620 3.976 1.00 0.00 O ATOM 405 CB LYS A 25 19.772 0.075 2.091 1.00 0.00 C ATOM 406 CG LYS A 25 20.378 -0.842 3.156 1.00 0.00 C ATOM 407 CD LYS A 25 19.871 -2.272 2.954 1.00 0.00 C ATOM 408 CE LYS A 25 20.905 -3.254 3.494 1.00 0.00 C ATOM 409 NZ LYS A 25 22.092 -3.261 2.598 1.00 0.00 N ATOM 0 H LYS A 25 16.687 0.502 1.057 1.00 0.00 H new ATOM 0 HA LYS A 25 17.830 -0.623 2.658 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.873 -0.381 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.314 1.020 2.062 1.00 0.00 H new ATOM 0 HG2 LYS A 25 21.466 -0.819 3.093 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.109 -0.487 4.151 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.920 -2.409 3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.692 -2.460 1.896 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.200 -2.970 4.504 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.476 -4.254 3.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.568 -4.183 2.660 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.788 -3.094 1.618 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.751 -2.511 2.889 1.00 0.00 H new ATOM 423 N ALA A 26 19.268 1.735 4.135 1.00 0.00 N ATOM 424 CA ALA A 26 19.235 2.665 5.258 1.00 0.00 C ATOM 425 C ALA A 26 19.268 4.095 4.737 1.00 0.00 C ATOM 426 O ALA A 26 18.217 4.696 4.646 1.00 0.00 O ATOM 427 CB ALA A 26 20.430 2.427 6.188 1.00 0.00 C ATOM 428 OXT ALA A 26 20.343 4.572 4.435 1.00 0.00 O ATOM 0 H ALA A 26 20.204 1.470 3.830 1.00 0.00 H new ATOM 0 HA ALA A 26 18.316 2.502 5.822 1.00 0.00 H new ATOM 0 HB1 ALA A 26 20.389 3.130 7.020 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.395 1.407 6.572 1.00 0.00 H new ATOM 0 HB3 ALA A 26 21.357 2.574 5.634 1.00 0.00 H new TER 434 ALA A 26