USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=5 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 Set 1.1: A 10 HIS : no HD1:sc= -1.73 K(o=-3.3,f=-4.1) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -1.54 K(o=-3.3,f=-3.8) USER MOD Single : A 1 LYS N :NH3+ 156:sc= -1.35 (180deg=-3.82!) USER MOD Single : A 1 LYS NZ :NH3+ -160:sc= -0.221 (180deg=-1.11) USER MOD Single : A 2 LYS NZ :NH3+ -161:sc= -0.189 (180deg=-0.715) USER MOD Single : A 14 HIS : no HD1:sc= -0.146 X(o=-0.15,f=-0.0056) USER MOD Single : A 18 HIS : no HD1:sc= -4.13! K(o=-4.1!,f=-1.1) USER MOD Single : A 24 LYS NZ :NH3+ -154:sc= -0.985! (180deg=-2.18!) USER MOD Single : A 25 LYS NZ :NH3+ 157:sc= 1.23 (180deg=-0.0813!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.360 19.993 -7.572 1.00 0.00 N ATOM 2 CA LYS A 1 -3.759 19.938 -8.061 1.00 0.00 C ATOM 3 C LYS A 1 -4.082 18.525 -8.533 1.00 0.00 C ATOM 4 O LYS A 1 -3.348 17.947 -9.336 1.00 0.00 O ATOM 5 CB LYS A 1 -3.944 20.928 -9.217 1.00 0.00 C ATOM 6 CG LYS A 1 -2.783 20.807 -10.212 1.00 0.00 C ATOM 7 CD LYS A 1 -3.329 20.611 -11.628 1.00 0.00 C ATOM 8 CE LYS A 1 -2.267 19.934 -12.500 1.00 0.00 C ATOM 9 NZ LYS A 1 -0.901 20.364 -12.067 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.008 20.970 -7.635 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.326 19.676 -6.582 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.764 19.372 -8.155 1.00 0.00 H new ATOM 0 HA LYS A 1 -4.435 20.208 -7.249 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.889 20.733 -9.724 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.995 21.945 -8.829 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.164 21.703 -10.172 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -2.145 19.966 -9.939 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -4.232 20.002 -11.599 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.607 21.573 -12.058 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -2.358 18.851 -12.423 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -2.424 20.194 -13.547 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.223 20.192 -12.836 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.913 21.378 -11.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -0.616 19.822 -11.227 1.00 0.00 H new ATOM 25 N LYS A 2 -5.194 17.990 -8.045 1.00 0.00 N ATOM 26 CA LYS A 2 -5.647 16.652 -8.423 1.00 0.00 C ATOM 27 C LYS A 2 -4.534 15.603 -8.326 1.00 0.00 C ATOM 28 O LYS A 2 -4.270 15.059 -7.250 1.00 0.00 O ATOM 29 CB LYS A 2 -6.203 16.670 -9.854 1.00 0.00 C ATOM 30 CG LYS A 2 -7.384 17.644 -9.942 1.00 0.00 C ATOM 31 CD LYS A 2 -7.161 18.632 -11.098 1.00 0.00 C ATOM 32 CE LYS A 2 -7.937 18.168 -12.340 1.00 0.00 C ATOM 33 NZ LYS A 2 -7.636 16.735 -12.618 1.00 0.00 N ATOM 0 H LYS A 2 -5.805 18.465 -7.381 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.428 16.371 -7.716 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -5.422 16.968 -10.553 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.524 15.669 -10.142 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -8.311 17.092 -10.097 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.490 18.187 -9.003 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -7.490 19.629 -10.804 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -6.098 18.702 -11.328 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -9.007 18.300 -12.182 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -7.664 18.780 -13.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -7.886 16.512 -13.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -6.622 16.558 -12.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.189 16.133 -11.975 1.00 0.00 H new ATOM 47 N ALA A 3 -3.924 15.309 -9.472 1.00 0.00 N ATOM 48 CA ALA A 3 -2.873 14.297 -9.573 1.00 0.00 C ATOM 49 C ALA A 3 -1.767 14.472 -8.534 1.00 0.00 C ATOM 50 O ALA A 3 -0.694 14.994 -8.839 1.00 0.00 O ATOM 51 CB ALA A 3 -2.257 14.347 -10.970 1.00 0.00 C ATOM 0 H ALA A 3 -4.144 15.765 -10.357 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.343 13.332 -9.383 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.473 13.594 -11.049 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -3.028 14.148 -11.715 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -1.830 15.335 -11.144 1.00 0.00 H new ATOM 57 N LEU A 4 -2.022 14.000 -7.322 1.00 0.00 N ATOM 58 CA LEU A 4 -1.039 14.061 -6.255 1.00 0.00 C ATOM 59 C LEU A 4 -1.309 12.922 -5.290 1.00 0.00 C ATOM 60 O LEU A 4 -0.818 11.810 -5.471 1.00 0.00 O ATOM 61 CB LEU A 4 -1.114 15.404 -5.523 1.00 0.00 C ATOM 62 CG LEU A 4 -0.066 16.367 -6.103 1.00 0.00 C ATOM 63 CD1 LEU A 4 -0.752 17.645 -6.588 1.00 0.00 C ATOM 64 CD2 LEU A 4 0.957 16.724 -5.022 1.00 0.00 C ATOM 0 H LEU A 4 -2.907 13.569 -7.054 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.038 13.968 -6.675 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.112 15.831 -5.627 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.939 15.259 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 4 0.438 15.884 -6.940 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -0.006 18.325 -6.998 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.480 17.397 -7.360 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.260 18.125 -5.752 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.699 17.407 -5.435 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.449 17.203 -4.185 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.452 15.817 -4.675 1.00 0.00 H new ATOM 76 N LEU A 5 -2.125 13.190 -4.295 1.00 0.00 N ATOM 77 CA LEU A 5 -2.480 12.161 -3.329 1.00 0.00 C ATOM 78 C LEU A 5 -3.100 10.989 -4.067 1.00 0.00 C ATOM 79 O LEU A 5 -2.592 9.863 -4.048 1.00 0.00 O ATOM 80 CB LEU A 5 -3.485 12.714 -2.313 1.00 0.00 C ATOM 81 CG LEU A 5 -2.752 13.378 -1.148 1.00 0.00 C ATOM 82 CD1 LEU A 5 -1.890 14.523 -1.671 1.00 0.00 C ATOM 83 CD2 LEU A 5 -3.783 13.933 -0.168 1.00 0.00 C ATOM 0 H LEU A 5 -2.554 14.100 -4.130 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.585 11.838 -2.798 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.142 13.437 -2.797 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -4.117 11.908 -1.941 1.00 0.00 H new ATOM 0 HG LEU A 5 -2.117 12.646 -0.649 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -1.368 14.995 -0.839 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.161 14.134 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.524 15.259 -2.166 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -3.271 14.409 0.668 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -4.409 14.667 -0.676 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -4.406 13.120 0.204 1.00 0.00 H new ATOM 95 N ALA A 6 -4.200 11.289 -4.727 1.00 0.00 N ATOM 96 CA ALA A 6 -4.924 10.297 -5.505 1.00 0.00 C ATOM 97 C ALA A 6 -4.002 9.649 -6.525 1.00 0.00 C ATOM 98 O ALA A 6 -4.191 8.488 -6.893 1.00 0.00 O ATOM 99 CB ALA A 6 -6.092 10.961 -6.228 1.00 0.00 C ATOM 0 H ALA A 6 -4.617 12.220 -4.741 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.300 9.530 -4.828 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.632 10.214 -6.810 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.766 11.408 -5.497 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.714 11.736 -6.894 1.00 0.00 H new ATOM 105 N LEU A 7 -3.002 10.402 -6.971 1.00 0.00 N ATOM 106 CA LEU A 7 -2.050 9.883 -7.946 1.00 0.00 C ATOM 107 C LEU A 7 -1.296 8.726 -7.329 1.00 0.00 C ATOM 108 O LEU A 7 -1.330 7.602 -7.826 1.00 0.00 O ATOM 109 CB LEU A 7 -1.069 10.981 -8.390 1.00 0.00 C ATOM 110 CG LEU A 7 0.067 10.368 -9.218 1.00 0.00 C ATOM 111 CD1 LEU A 7 -0.470 9.929 -10.573 1.00 0.00 C ATOM 112 CD2 LEU A 7 1.173 11.407 -9.420 1.00 0.00 C ATOM 0 H LEU A 7 -2.831 11.363 -6.677 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.591 9.542 -8.828 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -1.594 11.733 -8.979 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -0.660 11.489 -7.517 1.00 0.00 H new ATOM 0 HG LEU A 7 0.473 9.504 -8.691 1.00 0.00 H new ATOM 0 HD11 LEU A 7 0.338 9.493 -11.161 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -1.256 9.187 -10.430 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -0.878 10.792 -11.100 1.00 0.00 H new ATOM 0 HD21 LEU A 7 1.980 10.970 -10.009 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.768 12.272 -9.945 1.00 0.00 H new ATOM 0 HD23 LEU A 7 1.560 11.720 -8.450 1.00 0.00 H new ATOM 124 N ALA A 8 -0.639 9.010 -6.221 1.00 0.00 N ATOM 125 CA ALA A 8 0.108 7.989 -5.502 1.00 0.00 C ATOM 126 C ALA A 8 -0.811 6.819 -5.216 1.00 0.00 C ATOM 127 O ALA A 8 -0.513 5.667 -5.532 1.00 0.00 O ATOM 128 CB ALA A 8 0.613 8.557 -4.180 1.00 0.00 C ATOM 0 H ALA A 8 -0.606 9.937 -5.797 1.00 0.00 H new ATOM 0 HA ALA A 8 0.956 7.665 -6.106 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.172 7.790 -3.644 1.00 0.00 H new ATOM 0 HB2 ALA A 8 1.263 9.410 -4.375 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -0.235 8.878 -3.574 1.00 0.00 H new ATOM 134 N LEU A 9 -1.935 7.145 -4.609 1.00 0.00 N ATOM 135 CA LEU A 9 -2.938 6.145 -4.265 1.00 0.00 C ATOM 136 C LEU A 9 -3.317 5.334 -5.495 1.00 0.00 C ATOM 137 O LEU A 9 -3.396 4.108 -5.444 1.00 0.00 O ATOM 138 CB LEU A 9 -4.183 6.846 -3.685 1.00 0.00 C ATOM 139 CG LEU A 9 -5.187 5.831 -3.100 1.00 0.00 C ATOM 140 CD1 LEU A 9 -6.181 5.390 -4.179 1.00 0.00 C ATOM 141 CD2 LEU A 9 -4.457 4.602 -2.554 1.00 0.00 C ATOM 0 H LEU A 9 -2.181 8.098 -4.341 1.00 0.00 H new ATOM 0 HA LEU A 9 -2.526 5.466 -3.518 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.878 7.546 -2.907 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.669 7.430 -4.466 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.724 6.317 -2.285 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.885 4.674 -3.755 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.726 6.259 -4.549 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.641 4.923 -5.003 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -5.183 3.899 -2.146 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -3.900 4.122 -3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.767 4.908 -1.768 1.00 0.00 H new ATOM 153 N HIS A 10 -3.558 6.028 -6.595 1.00 0.00 N ATOM 154 CA HIS A 10 -3.945 5.375 -7.844 1.00 0.00 C ATOM 155 C HIS A 10 -3.061 4.160 -8.118 1.00 0.00 C ATOM 156 O HIS A 10 -3.527 3.147 -8.646 1.00 0.00 O ATOM 157 CB HIS A 10 -3.879 6.381 -9.011 1.00 0.00 C ATOM 158 CG HIS A 10 -3.138 5.794 -10.188 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.672 4.784 -10.975 1.00 0.00 N ATOM 160 CD2 HIS A 10 -1.904 6.071 -10.728 1.00 0.00 C ATOM 161 CE1 HIS A 10 -2.770 4.496 -11.933 1.00 0.00 C ATOM 162 NE2 HIS A 10 -1.675 5.251 -11.827 1.00 0.00 N ATOM 0 H HIS A 10 -3.494 7.044 -6.653 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.972 5.023 -7.749 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -4.888 6.659 -9.314 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -3.382 7.294 -8.682 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.216 6.814 -10.354 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.916 3.745 -12.695 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -0.848 5.231 -12.424 1.00 0.00 H new ATOM 171 N HIS A 11 -1.791 4.272 -7.756 1.00 0.00 N ATOM 172 CA HIS A 11 -0.841 3.181 -7.965 1.00 0.00 C ATOM 173 C HIS A 11 -1.142 2.019 -7.031 1.00 0.00 C ATOM 174 O HIS A 11 -0.809 0.872 -7.335 1.00 0.00 O ATOM 175 CB HIS A 11 0.593 3.657 -7.714 1.00 0.00 C ATOM 176 CG HIS A 11 0.950 4.755 -8.674 1.00 0.00 C ATOM 177 ND1 HIS A 11 0.739 4.644 -10.044 1.00 0.00 N ATOM 178 CD2 HIS A 11 1.512 5.990 -8.479 1.00 0.00 C ATOM 179 CE1 HIS A 11 1.174 5.786 -10.612 1.00 0.00 C ATOM 180 NE2 HIS A 11 1.658 6.640 -9.701 1.00 0.00 N ATOM 0 H HIS A 11 -1.393 5.102 -7.318 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.940 2.852 -8.999 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.691 4.014 -6.689 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.286 2.824 -7.829 1.00 0.00 H new ATOM 0 HD2 HIS A 11 1.799 6.398 -7.521 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.137 5.988 -11.672 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.049 7.567 -9.867 1.00 0.00 H new ATOM 189 N LEU A 12 -1.734 2.333 -5.882 1.00 0.00 N ATOM 190 CA LEU A 12 -2.063 1.329 -4.858 1.00 0.00 C ATOM 191 C LEU A 12 -0.783 0.832 -4.199 1.00 0.00 C ATOM 192 O LEU A 12 -0.765 0.488 -3.018 1.00 0.00 O ATOM 193 CB LEU A 12 -2.831 0.153 -5.483 1.00 0.00 C ATOM 194 CG LEU A 12 -3.013 -0.972 -4.456 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.780 -0.442 -3.243 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.794 -2.122 -5.101 1.00 0.00 C ATOM 0 H LEU A 12 -2.001 3.284 -5.629 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.699 1.790 -4.103 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.805 0.493 -5.836 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.290 -0.223 -6.352 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.037 -1.332 -4.131 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.908 -1.243 -2.515 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.221 0.376 -2.788 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -4.758 -0.081 -3.560 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.926 -2.924 -4.375 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.770 -1.762 -5.425 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.242 -2.499 -5.962 1.00 0.00 H new ATOM 208 N ALA A 13 0.270 0.812 -5.000 1.00 0.00 N ATOM 209 CA ALA A 13 1.606 0.376 -4.581 1.00 0.00 C ATOM 210 C ALA A 13 1.628 -0.177 -3.156 1.00 0.00 C ATOM 211 O ALA A 13 1.260 -1.330 -2.924 1.00 0.00 O ATOM 212 CB ALA A 13 2.587 1.547 -4.696 1.00 0.00 C ATOM 0 H ALA A 13 0.227 1.102 -5.977 1.00 0.00 H new ATOM 0 HA ALA A 13 1.903 -0.436 -5.244 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.580 1.222 -4.384 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.625 1.889 -5.730 1.00 0.00 H new ATOM 0 HB3 ALA A 13 2.255 2.364 -4.055 1.00 0.00 H new ATOM 218 N HIS A 14 2.115 0.636 -2.222 1.00 0.00 N ATOM 219 CA HIS A 14 2.238 0.237 -0.818 1.00 0.00 C ATOM 220 C HIS A 14 3.351 -0.776 -0.677 1.00 0.00 C ATOM 221 O HIS A 14 4.018 -0.835 0.351 1.00 0.00 O ATOM 222 CB HIS A 14 0.924 -0.338 -0.287 1.00 0.00 C ATOM 223 CG HIS A 14 0.241 0.679 0.579 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.430 0.331 1.739 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.108 2.039 0.461 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.932 1.460 2.269 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.633 2.531 1.530 1.00 0.00 N ATOM 0 H HIS A 14 2.435 1.586 -2.413 1.00 0.00 H new ATOM 0 HA HIS A 14 2.474 1.121 -0.226 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.276 -0.617 -1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.118 -1.246 0.285 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.517 2.637 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -1.508 1.496 3.182 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.892 3.501 1.711 1.00 0.00 H new ATOM 236 N LEU A 15 3.561 -1.538 -1.734 1.00 0.00 N ATOM 237 CA LEU A 15 4.625 -2.530 -1.765 1.00 0.00 C ATOM 238 C LEU A 15 5.927 -1.804 -2.054 1.00 0.00 C ATOM 239 O LEU A 15 7.013 -2.228 -1.652 1.00 0.00 O ATOM 240 CB LEU A 15 4.334 -3.562 -2.868 1.00 0.00 C ATOM 241 CG LEU A 15 5.638 -4.223 -3.352 1.00 0.00 C ATOM 242 CD1 LEU A 15 6.188 -5.138 -2.257 1.00 0.00 C ATOM 243 CD2 LEU A 15 5.361 -5.046 -4.612 1.00 0.00 C ATOM 0 H LEU A 15 3.006 -1.490 -2.589 1.00 0.00 H new ATOM 0 HA LEU A 15 4.693 -3.056 -0.813 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.653 -4.324 -2.489 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.834 -3.075 -3.706 1.00 0.00 H new ATOM 0 HG LEU A 15 6.370 -3.448 -3.579 1.00 0.00 H new ATOM 0 HD11 LEU A 15 7.111 -5.604 -2.602 1.00 0.00 H new ATOM 0 HD12 LEU A 15 6.391 -4.552 -1.361 1.00 0.00 H new ATOM 0 HD13 LEU A 15 5.455 -5.911 -2.027 1.00 0.00 H new ATOM 0 HD21 LEU A 15 6.285 -5.513 -4.952 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.626 -5.819 -4.388 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.974 -4.394 -5.395 1.00 0.00 H new ATOM 255 N ALA A 16 5.785 -0.695 -2.760 1.00 0.00 N ATOM 256 CA ALA A 16 6.924 0.125 -3.126 1.00 0.00 C ATOM 257 C ALA A 16 7.688 0.533 -1.885 1.00 0.00 C ATOM 258 O ALA A 16 8.865 0.227 -1.748 1.00 0.00 O ATOM 259 CB ALA A 16 6.457 1.376 -3.872 1.00 0.00 C ATOM 0 H ALA A 16 4.887 -0.342 -3.092 1.00 0.00 H new ATOM 0 HA ALA A 16 7.576 -0.457 -3.777 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.321 1.983 -4.141 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.924 1.083 -4.776 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.792 1.955 -3.231 1.00 0.00 H new ATOM 265 N LEU A 17 6.993 1.208 -0.985 1.00 0.00 N ATOM 266 CA LEU A 17 7.589 1.669 0.269 1.00 0.00 C ATOM 267 C LEU A 17 8.643 0.679 0.718 1.00 0.00 C ATOM 268 O LEU A 17 9.769 1.043 1.065 1.00 0.00 O ATOM 269 CB LEU A 17 6.488 1.817 1.337 1.00 0.00 C ATOM 270 CG LEU A 17 6.994 1.371 2.722 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.953 2.418 3.291 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.801 1.207 3.668 1.00 0.00 C ATOM 0 H LEU A 17 6.009 1.453 -1.096 1.00 0.00 H new ATOM 0 HA LEU A 17 8.062 2.640 0.122 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.160 2.855 1.384 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.620 1.221 1.054 1.00 0.00 H new ATOM 0 HG LEU A 17 7.520 0.422 2.623 1.00 0.00 H new ATOM 0 HD11 LEU A 17 8.306 2.094 4.270 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.804 2.535 2.620 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.434 3.371 3.389 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.155 0.891 4.649 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.276 2.158 3.760 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.121 0.455 3.269 1.00 0.00 H new ATOM 284 N HIS A 18 8.261 -0.579 0.690 1.00 0.00 N ATOM 285 CA HIS A 18 9.174 -1.653 1.087 1.00 0.00 C ATOM 286 C HIS A 18 10.230 -1.869 0.029 1.00 0.00 C ATOM 287 O HIS A 18 11.431 -1.793 0.293 1.00 0.00 O ATOM 288 CB HIS A 18 8.424 -2.965 1.276 1.00 0.00 C ATOM 289 CG HIS A 18 7.139 -2.713 1.999 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.967 -2.985 3.346 1.00 0.00 N ATOM 291 CD2 HIS A 18 5.953 -2.208 1.559 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.705 -2.641 3.666 1.00 0.00 C ATOM 293 NE2 HIS A 18 5.041 -2.159 2.608 1.00 0.00 N ATOM 0 H HIS A 18 7.334 -0.892 0.401 1.00 0.00 H new ATOM 0 HA HIS A 18 9.636 -1.352 2.027 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.223 -3.423 0.307 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.038 -3.668 1.840 1.00 0.00 H new ATOM 0 HD2 HIS A 18 5.751 -1.893 0.546 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.281 -2.742 4.654 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.077 -1.828 2.578 1.00 0.00 H new ATOM 302 N LEU A 19 9.762 -2.150 -1.169 1.00 0.00 N ATOM 303 CA LEU A 19 10.644 -2.392 -2.297 1.00 0.00 C ATOM 304 C LEU A 19 11.650 -1.261 -2.398 1.00 0.00 C ATOM 305 O LEU A 19 12.797 -1.454 -2.801 1.00 0.00 O ATOM 306 CB LEU A 19 9.793 -2.494 -3.574 1.00 0.00 C ATOM 307 CG LEU A 19 10.589 -2.052 -4.811 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.643 -3.107 -5.159 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.633 -1.890 -5.991 1.00 0.00 C ATOM 0 H LEU A 19 8.769 -2.217 -1.390 1.00 0.00 H new ATOM 0 HA LEU A 19 11.193 -3.325 -2.165 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.452 -3.521 -3.706 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.903 -1.874 -3.471 1.00 0.00 H new ATOM 0 HG LEU A 19 11.085 -1.105 -4.599 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.203 -2.786 -6.037 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.326 -3.230 -4.318 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.151 -4.057 -5.369 1.00 0.00 H new ATOM 0 HD21 LEU A 19 10.193 -1.576 -6.872 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.141 -2.841 -6.194 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.883 -1.137 -5.751 1.00 0.00 H new ATOM 321 N ALA A 20 11.207 -0.086 -2.003 1.00 0.00 N ATOM 322 CA ALA A 20 12.058 1.094 -2.031 1.00 0.00 C ATOM 323 C ALA A 20 13.070 1.015 -0.907 1.00 0.00 C ATOM 324 O ALA A 20 14.281 1.044 -1.136 1.00 0.00 O ATOM 325 CB ALA A 20 11.213 2.359 -1.882 1.00 0.00 C ATOM 0 H ALA A 20 10.262 0.082 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 20 12.580 1.134 -2.987 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.862 3.235 -1.905 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.497 2.417 -2.702 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.677 2.329 -0.933 1.00 0.00 H new ATOM 331 N LEU A 21 12.561 0.897 0.304 1.00 0.00 N ATOM 332 CA LEU A 21 13.418 0.790 1.470 1.00 0.00 C ATOM 333 C LEU A 21 14.353 -0.393 1.295 1.00 0.00 C ATOM 334 O LEU A 21 15.557 -0.296 1.529 1.00 0.00 O ATOM 335 CB LEU A 21 12.565 0.599 2.728 1.00 0.00 C ATOM 336 CG LEU A 21 13.451 0.701 3.974 1.00 0.00 C ATOM 337 CD1 LEU A 21 13.892 2.152 4.186 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.664 0.230 5.197 1.00 0.00 C ATOM 0 H LEU A 21 11.562 0.873 0.506 1.00 0.00 H new ATOM 0 HA LEU A 21 14.003 1.704 1.577 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.780 1.355 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.071 -0.372 2.700 1.00 0.00 H new ATOM 0 HG LEU A 21 14.332 0.074 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 21 14.521 2.215 5.074 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.455 2.492 3.317 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.014 2.784 4.318 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.293 0.302 6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.782 0.857 5.326 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.355 -0.806 5.054 1.00 0.00 H new ATOM 350 N ALA A 22 13.778 -1.507 0.867 1.00 0.00 N ATOM 351 CA ALA A 22 14.542 -2.731 0.639 1.00 0.00 C ATOM 352 C ALA A 22 15.675 -2.461 -0.337 1.00 0.00 C ATOM 353 O ALA A 22 16.755 -3.036 -0.235 1.00 0.00 O ATOM 354 CB ALA A 22 13.629 -3.823 0.081 1.00 0.00 C ATOM 0 H ALA A 22 12.781 -1.592 0.669 1.00 0.00 H new ATOM 0 HA ALA A 22 14.960 -3.067 1.588 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.208 -4.731 -0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.829 -4.028 0.793 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.198 -3.489 -0.863 1.00 0.00 H new ATOM 360 N LEU A 23 15.421 -1.574 -1.274 1.00 0.00 N ATOM 361 CA LEU A 23 16.430 -1.215 -2.258 1.00 0.00 C ATOM 362 C LEU A 23 17.392 -0.205 -1.660 1.00 0.00 C ATOM 363 O LEU A 23 18.613 -0.372 -1.699 1.00 0.00 O ATOM 364 CB LEU A 23 15.760 -0.594 -3.484 1.00 0.00 C ATOM 365 CG LEU A 23 15.459 -1.678 -4.514 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.469 -1.131 -5.542 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.756 -2.091 -5.216 1.00 0.00 C ATOM 0 H LEU A 23 14.531 -1.088 -1.379 1.00 0.00 H new ATOM 0 HA LEU A 23 16.973 -2.114 -2.551 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.838 -0.092 -3.191 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.410 0.164 -3.920 1.00 0.00 H new ATOM 0 HG LEU A 23 15.028 -2.547 -4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.250 -1.901 -6.281 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.547 -0.837 -5.039 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.903 -0.264 -6.039 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.541 -2.866 -5.952 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.190 -1.226 -5.717 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.461 -2.476 -4.480 1.00 0.00 H new ATOM 379 N LYS A 24 16.811 0.852 -1.131 1.00 0.00 N ATOM 380 CA LYS A 24 17.578 1.937 -0.533 1.00 0.00 C ATOM 381 C LYS A 24 18.422 1.466 0.644 1.00 0.00 C ATOM 382 O LYS A 24 19.587 1.840 0.754 1.00 0.00 O ATOM 383 CB LYS A 24 16.632 3.048 -0.068 1.00 0.00 C ATOM 384 CG LYS A 24 17.429 4.144 0.658 1.00 0.00 C ATOM 385 CD LYS A 24 17.429 3.879 2.173 1.00 0.00 C ATOM 386 CE LYS A 24 18.726 4.398 2.803 1.00 0.00 C ATOM 387 NZ LYS A 24 19.908 3.748 2.160 1.00 0.00 N ATOM 0 H LYS A 24 15.801 0.988 -1.101 1.00 0.00 H new ATOM 0 HA LYS A 24 18.256 2.314 -1.298 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.108 3.474 -0.924 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.873 2.637 0.598 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.453 4.168 0.285 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.991 5.121 0.451 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.571 4.368 2.635 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.327 2.810 2.362 1.00 0.00 H new ATOM 0 HE2 LYS A 24 18.788 5.480 2.686 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.726 4.193 3.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 20.706 3.740 2.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 19.667 2.771 1.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.175 4.280 1.307 1.00 0.00 H new ATOM 401 N LYS A 25 17.820 0.704 1.547 1.00 0.00 N ATOM 402 CA LYS A 25 18.522 0.239 2.752 1.00 0.00 C ATOM 403 C LYS A 25 20.036 0.166 2.542 1.00 0.00 C ATOM 404 O LYS A 25 20.769 1.055 2.978 1.00 0.00 O ATOM 405 CB LYS A 25 17.993 -1.126 3.219 1.00 0.00 C ATOM 406 CG LYS A 25 17.948 -2.131 2.062 1.00 0.00 C ATOM 407 CD LYS A 25 18.822 -3.345 2.410 1.00 0.00 C ATOM 408 CE LYS A 25 18.692 -4.422 1.323 1.00 0.00 C ATOM 409 NZ LYS A 25 18.947 -3.822 -0.017 1.00 0.00 N ATOM 0 H LYS A 25 16.852 0.392 1.476 1.00 0.00 H new ATOM 0 HA LYS A 25 18.323 0.977 3.529 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.630 -1.512 4.015 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.994 -1.007 3.639 1.00 0.00 H new ATOM 0 HG2 LYS A 25 16.921 -2.448 1.880 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.304 -1.663 1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.863 -3.037 2.504 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.522 -3.754 3.375 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.401 -5.229 1.511 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.695 -4.861 1.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.242 -4.567 -0.680 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.077 -3.372 -0.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.700 -3.108 0.060 1.00 0.00 H new ATOM 423 N ALA A 26 20.492 -0.888 1.880 1.00 0.00 N ATOM 424 CA ALA A 26 21.910 -1.078 1.615 1.00 0.00 C ATOM 425 C ALA A 26 22.077 -2.038 0.448 1.00 0.00 C ATOM 426 O ALA A 26 21.115 -2.706 0.119 1.00 0.00 O ATOM 427 CB ALA A 26 22.613 -1.646 2.849 1.00 0.00 C ATOM 428 OXT ALA A 26 23.156 -2.103 -0.098 1.00 0.00 O ATOM 0 H ALA A 26 19.895 -1.630 1.514 1.00 0.00 H new ATOM 0 HA ALA A 26 22.357 -0.115 1.371 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.673 -1.782 2.634 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.498 -0.954 3.684 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.170 -2.607 3.110 1.00 0.00 H new TER 434 ALA A 26