USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 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+ -151:sc= -0.0478 (180deg=-0.367) USER MOD Single : A 1 LYS NZ :NH3+ 163:sc= -0.0329 (180deg=-0.486) USER MOD Single : A 2 LYS NZ :NH3+ -144:sc= -0.409 (180deg=-2.16!) USER MOD Single : A 10 HIS : no HE2:sc= -1.51! C(o=-1.5!,f=-3.1!) USER MOD Single : A 11 HIS : no HD1:sc= -0.233 X(o=-0.23,f=-0.41) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 HIS : no HD1:sc= -5.35! C(o=-5.4!,f=-6.6!) USER MOD Single : A 24 LYS NZ :NH3+ 158:sc= -1.25! (180deg=-3.79!) USER MOD Single : A 25 LYS NZ :NH3+ -118:sc= -0.0598 (180deg=-0.56) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.182 10.489 -20.956 1.00 0.00 N ATOM 2 CA LYS A 1 -10.828 11.172 -19.679 1.00 0.00 C ATOM 3 C LYS A 1 -9.407 10.779 -19.305 1.00 0.00 C ATOM 4 O LYS A 1 -8.854 9.832 -19.868 1.00 0.00 O ATOM 5 CB LYS A 1 -11.777 10.734 -18.549 1.00 0.00 C ATOM 6 CG LYS A 1 -13.239 10.835 -18.997 1.00 0.00 C ATOM 7 CD LYS A 1 -14.153 10.523 -17.807 1.00 0.00 C ATOM 8 CE LYS A 1 -15.620 10.781 -18.183 1.00 0.00 C ATOM 9 NZ LYS A 1 -15.958 10.042 -19.429 1.00 0.00 N ATOM 0 H1 LYS A 1 -11.874 11.065 -21.477 1.00 0.00 H new ATOM 0 H2 LYS A 1 -10.326 10.368 -21.534 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.594 9.557 -20.749 1.00 0.00 H new ATOM 0 HA LYS A 1 -10.914 12.250 -19.812 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.552 9.709 -18.256 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -11.617 11.359 -17.671 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.447 11.835 -19.378 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.431 10.137 -19.812 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -14.025 9.484 -17.503 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.875 11.141 -16.953 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.274 10.463 -17.372 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.786 11.849 -18.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.992 9.978 -19.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -15.565 10.546 -20.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -15.554 9.085 -19.385 1.00 0.00 H new ATOM 25 N LYS A 2 -8.830 11.490 -18.343 1.00 0.00 N ATOM 26 CA LYS A 2 -7.481 11.175 -17.893 1.00 0.00 C ATOM 27 C LYS A 2 -7.427 9.713 -17.470 1.00 0.00 C ATOM 28 O LYS A 2 -8.414 9.174 -16.958 1.00 0.00 O ATOM 29 CB LYS A 2 -7.096 12.071 -16.713 1.00 0.00 C ATOM 30 CG LYS A 2 -7.147 13.550 -17.137 1.00 0.00 C ATOM 31 CD LYS A 2 -5.726 14.125 -17.255 1.00 0.00 C ATOM 32 CE LYS A 2 -5.457 15.095 -16.095 1.00 0.00 C ATOM 33 NZ LYS A 2 -6.580 16.074 -15.981 1.00 0.00 N ATOM 0 H LYS A 2 -9.268 12.278 -17.866 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.777 11.349 -18.707 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -7.776 11.900 -15.879 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -6.094 11.818 -16.365 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -7.664 13.643 -18.092 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.719 14.124 -16.408 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -4.995 13.317 -17.242 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -5.612 14.643 -18.207 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -5.350 14.540 -15.163 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -4.518 15.623 -16.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -6.204 17.002 -15.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.062 16.158 -16.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -7.257 15.744 -15.264 1.00 0.00 H new ATOM 47 N ALA A 3 -6.289 9.072 -17.693 1.00 0.00 N ATOM 48 CA ALA A 3 -6.130 7.660 -17.345 1.00 0.00 C ATOM 49 C ALA A 3 -6.175 7.459 -15.833 1.00 0.00 C ATOM 50 O ALA A 3 -5.286 6.837 -15.254 1.00 0.00 O ATOM 51 CB ALA A 3 -4.802 7.134 -17.902 1.00 0.00 C ATOM 0 H ALA A 3 -5.463 9.501 -18.111 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.956 7.103 -17.787 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -4.689 6.082 -17.640 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.795 7.241 -18.987 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.977 7.705 -17.476 1.00 0.00 H new ATOM 57 N LEU A 4 -7.226 7.967 -15.203 1.00 0.00 N ATOM 58 CA LEU A 4 -7.387 7.829 -13.761 1.00 0.00 C ATOM 59 C LEU A 4 -7.333 6.365 -13.383 1.00 0.00 C ATOM 60 O LEU A 4 -6.421 5.914 -12.685 1.00 0.00 O ATOM 61 CB LEU A 4 -8.741 8.400 -13.319 1.00 0.00 C ATOM 62 CG LEU A 4 -8.555 9.775 -12.679 1.00 0.00 C ATOM 63 CD1 LEU A 4 -7.996 10.745 -13.713 1.00 0.00 C ATOM 64 CD2 LEU A 4 -9.910 10.278 -12.180 1.00 0.00 C ATOM 0 H LEU A 4 -7.978 8.477 -15.666 1.00 0.00 H new ATOM 0 HA LEU A 4 -6.583 8.376 -13.268 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -9.408 8.479 -14.178 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -9.215 7.722 -12.609 1.00 0.00 H new ATOM 0 HG LEU A 4 -7.860 9.704 -11.843 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.863 11.726 -13.257 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.034 10.379 -14.073 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -8.690 10.825 -14.550 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.787 11.259 -11.721 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.602 10.353 -13.019 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -10.308 9.580 -11.443 1.00 0.00 H new ATOM 76 N LEU A 5 -8.326 5.640 -13.862 1.00 0.00 N ATOM 77 CA LEU A 5 -8.426 4.211 -13.595 1.00 0.00 C ATOM 78 C LEU A 5 -7.095 3.555 -13.869 1.00 0.00 C ATOM 79 O LEU A 5 -6.515 2.898 -13.007 1.00 0.00 O ATOM 80 CB LEU A 5 -9.488 3.569 -14.493 1.00 0.00 C ATOM 81 CG LEU A 5 -10.766 4.412 -14.489 1.00 0.00 C ATOM 82 CD1 LEU A 5 -11.876 3.664 -15.229 1.00 0.00 C ATOM 83 CD2 LEU A 5 -11.196 4.667 -13.044 1.00 0.00 C ATOM 0 H LEU A 5 -9.078 6.015 -14.440 1.00 0.00 H new ATOM 0 HA LEU A 5 -8.708 4.072 -12.551 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -9.107 3.478 -15.510 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -9.708 2.560 -14.144 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.578 5.363 -14.988 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.785 4.265 -15.225 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -11.567 3.480 -16.258 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -12.068 2.713 -14.732 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -12.106 5.267 -13.036 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -11.384 3.715 -12.547 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.405 5.201 -12.518 1.00 0.00 H new ATOM 95 N ALA A 6 -6.628 3.758 -15.088 1.00 0.00 N ATOM 96 CA ALA A 6 -5.350 3.195 -15.524 1.00 0.00 C ATOM 97 C ALA A 6 -4.273 3.479 -14.496 1.00 0.00 C ATOM 98 O ALA A 6 -3.507 2.591 -14.113 1.00 0.00 O ATOM 99 CB ALA A 6 -4.939 3.785 -16.878 1.00 0.00 C ATOM 0 H ALA A 6 -7.111 4.308 -15.799 1.00 0.00 H new ATOM 0 HA ALA A 6 -5.468 2.117 -15.629 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -3.986 3.356 -17.188 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -5.701 3.553 -17.622 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -4.837 4.867 -16.788 1.00 0.00 H new ATOM 105 N LEU A 7 -4.235 4.716 -14.044 1.00 0.00 N ATOM 106 CA LEU A 7 -3.263 5.121 -13.042 1.00 0.00 C ATOM 107 C LEU A 7 -3.557 4.407 -11.740 1.00 0.00 C ATOM 108 O LEU A 7 -2.744 3.639 -11.233 1.00 0.00 O ATOM 109 CB LEU A 7 -3.338 6.631 -12.808 1.00 0.00 C ATOM 110 CG LEU A 7 -2.225 7.351 -13.573 1.00 0.00 C ATOM 111 CD1 LEU A 7 -2.195 6.880 -15.031 1.00 0.00 C ATOM 112 CD2 LEU A 7 -2.495 8.851 -13.528 1.00 0.00 C ATOM 0 H LEU A 7 -4.863 5.458 -14.352 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.265 4.862 -13.396 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.309 7.006 -13.130 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -3.251 6.844 -11.743 1.00 0.00 H new ATOM 0 HG LEU A 7 -1.262 7.127 -13.114 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -1.399 7.399 -15.565 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -2.012 5.806 -15.063 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -3.152 7.099 -15.504 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -1.710 9.378 -14.069 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -3.459 9.061 -13.991 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.510 9.187 -12.491 1.00 0.00 H new ATOM 124 N ALA A 8 -4.739 4.677 -11.222 1.00 0.00 N ATOM 125 CA ALA A 8 -5.189 4.070 -9.973 1.00 0.00 C ATOM 126 C ALA A 8 -4.894 2.586 -9.981 1.00 0.00 C ATOM 127 O ALA A 8 -4.267 2.045 -9.067 1.00 0.00 O ATOM 128 CB ALA A 8 -6.692 4.278 -9.810 1.00 0.00 C ATOM 0 H ALA A 8 -5.412 5.316 -11.645 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.660 4.541 -9.145 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -7.023 3.823 -8.876 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.912 5.345 -9.792 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.216 3.814 -10.645 1.00 0.00 H new ATOM 134 N LEU A 9 -5.362 1.942 -11.031 1.00 0.00 N ATOM 135 CA LEU A 9 -5.172 0.504 -11.205 1.00 0.00 C ATOM 136 C LEU A 9 -3.717 0.132 -10.993 1.00 0.00 C ATOM 137 O LEU A 9 -3.362 -0.554 -10.036 1.00 0.00 O ATOM 138 CB LEU A 9 -5.583 0.086 -12.619 1.00 0.00 C ATOM 139 CG LEU A 9 -7.015 -0.462 -12.611 1.00 0.00 C ATOM 140 CD1 LEU A 9 -7.584 -0.432 -14.033 1.00 0.00 C ATOM 141 CD2 LEU A 9 -7.006 -1.905 -12.096 1.00 0.00 C ATOM 0 H LEU A 9 -5.882 2.390 -11.786 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.791 -0.011 -10.471 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.516 0.940 -13.293 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.897 -0.673 -12.996 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.635 0.154 -11.960 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -8.602 -0.822 -14.026 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.591 0.594 -14.401 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.965 -1.047 -14.686 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -8.024 -2.295 -12.090 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.385 -2.520 -12.748 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.603 -1.927 -11.084 1.00 0.00 H new ATOM 153 N HIS A 10 -2.889 0.577 -11.915 1.00 0.00 N ATOM 154 CA HIS A 10 -1.463 0.288 -11.866 1.00 0.00 C ATOM 155 C HIS A 10 -0.839 0.800 -10.573 1.00 0.00 C ATOM 156 O HIS A 10 -0.049 0.099 -9.936 1.00 0.00 O ATOM 157 CB HIS A 10 -0.762 0.923 -13.077 1.00 0.00 C ATOM 158 CG HIS A 10 0.615 1.406 -12.692 1.00 0.00 C ATOM 159 ND1 HIS A 10 1.529 0.592 -12.036 1.00 0.00 N ATOM 160 CD2 HIS A 10 1.242 2.618 -12.853 1.00 0.00 C ATOM 161 CE1 HIS A 10 2.643 1.321 -11.829 1.00 0.00 C ATOM 162 NE2 HIS A 10 2.520 2.562 -12.308 1.00 0.00 N ATOM 0 H HIS A 10 -3.177 1.143 -12.713 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.333 -0.794 -11.896 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -0.687 0.195 -13.885 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -1.355 1.757 -13.453 1.00 0.00 H new ATOM 0 HD1 HIS A 10 1.384 -0.379 -11.761 1.00 0.00 H new ATOM 0 HD2 HIS A 10 0.808 3.484 -13.331 1.00 0.00 H new ATOM 0 HE1 HIS A 10 3.528 0.947 -11.336 1.00 0.00 H new ATOM 171 N HIS A 11 -1.173 2.026 -10.209 1.00 0.00 N ATOM 172 CA HIS A 11 -0.613 2.637 -9.007 1.00 0.00 C ATOM 173 C HIS A 11 -1.111 1.958 -7.735 1.00 0.00 C ATOM 174 O HIS A 11 -1.551 2.627 -6.797 1.00 0.00 O ATOM 175 CB HIS A 11 -0.935 4.138 -8.964 1.00 0.00 C ATOM 176 CG HIS A 11 0.012 4.863 -9.879 1.00 0.00 C ATOM 177 ND1 HIS A 11 1.381 4.656 -9.828 1.00 0.00 N ATOM 178 CD2 HIS A 11 -0.196 5.777 -10.882 1.00 0.00 C ATOM 179 CE1 HIS A 11 1.943 5.429 -10.778 1.00 0.00 C ATOM 180 NE2 HIS A 11 1.025 6.136 -11.449 1.00 0.00 N ATOM 0 H HIS A 11 -1.825 2.619 -10.723 1.00 0.00 H new ATOM 0 HA HIS A 11 0.468 2.503 -9.052 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -1.966 4.312 -9.273 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -0.839 4.515 -7.946 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.159 6.160 -11.185 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.004 5.473 -10.974 1.00 0.00 H new ATOM 0 HE2 HIS A 11 1.185 6.795 -12.211 1.00 0.00 H new ATOM 189 N LEU A 12 -1.008 0.636 -7.693 1.00 0.00 N ATOM 190 CA LEU A 12 -1.422 -0.109 -6.512 1.00 0.00 C ATOM 191 C LEU A 12 -0.697 0.455 -5.303 1.00 0.00 C ATOM 192 O LEU A 12 -1.290 0.679 -4.243 1.00 0.00 O ATOM 193 CB LEU A 12 -1.069 -1.593 -6.666 1.00 0.00 C ATOM 194 CG LEU A 12 -1.705 -2.152 -7.943 1.00 0.00 C ATOM 195 CD1 LEU A 12 -1.030 -3.477 -8.313 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.198 -2.387 -7.706 1.00 0.00 C ATOM 0 H LEU A 12 -0.645 0.063 -8.455 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.501 -0.017 -6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.013 -1.716 -6.705 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -1.422 -2.151 -5.799 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.574 -1.439 -8.757 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.482 -3.875 -9.221 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.034 -3.309 -8.481 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.160 -4.191 -7.500 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.652 -2.785 -8.613 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.329 -3.100 -6.892 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.678 -1.444 -7.443 1.00 0.00 H new ATOM 208 N ALA A 13 0.595 0.686 -5.500 1.00 0.00 N ATOM 209 CA ALA A 13 1.459 1.242 -4.463 1.00 0.00 C ATOM 210 C ALA A 13 1.473 0.354 -3.227 1.00 0.00 C ATOM 211 O ALA A 13 0.970 -0.770 -3.249 1.00 0.00 O ATOM 212 CB ALA A 13 0.990 2.648 -4.087 1.00 0.00 C ATOM 0 H ALA A 13 1.074 0.494 -6.380 1.00 0.00 H new ATOM 0 HA ALA A 13 2.473 1.293 -4.859 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.641 3.054 -3.313 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.027 3.291 -4.966 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.033 2.603 -3.714 1.00 0.00 H new ATOM 218 N HIS A 14 2.081 0.862 -2.163 1.00 0.00 N ATOM 219 CA HIS A 14 2.200 0.134 -0.899 1.00 0.00 C ATOM 220 C HIS A 14 3.177 -1.020 -1.042 1.00 0.00 C ATOM 221 O HIS A 14 3.845 -1.419 -0.089 1.00 0.00 O ATOM 222 CB HIS A 14 0.838 -0.401 -0.435 1.00 0.00 C ATOM 223 CG HIS A 14 0.297 0.482 0.655 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.666 0.330 1.985 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.576 1.539 0.626 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.022 1.278 2.692 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.749 2.042 1.912 1.00 0.00 N ATOM 0 H HIS A 14 2.506 1.789 -2.148 1.00 0.00 H new ATOM 0 HA HIS A 14 2.572 0.832 -0.149 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.142 -0.430 -1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.942 -1.423 -0.072 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.057 1.923 -0.261 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.117 1.406 3.760 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.337 2.825 2.198 1.00 0.00 H new ATOM 236 N LEU A 15 3.252 -1.544 -2.246 1.00 0.00 N ATOM 237 CA LEU A 15 4.141 -2.660 -2.549 1.00 0.00 C ATOM 238 C LEU A 15 5.554 -2.167 -2.816 1.00 0.00 C ATOM 239 O LEU A 15 6.481 -2.959 -2.981 1.00 0.00 O ATOM 240 CB LEU A 15 3.629 -3.382 -3.788 1.00 0.00 C ATOM 241 CG LEU A 15 2.343 -4.143 -3.446 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.395 -4.112 -4.645 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.684 -5.596 -3.109 1.00 0.00 C ATOM 0 H LEU A 15 2.705 -1.216 -3.042 1.00 0.00 H new ATOM 0 HA LEU A 15 4.159 -3.334 -1.693 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.438 -2.665 -4.586 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.386 -4.074 -4.157 1.00 0.00 H new ATOM 0 HG LEU A 15 1.862 -3.672 -2.589 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.481 -4.653 -4.400 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.150 -3.078 -4.889 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.877 -4.582 -5.502 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.770 -6.137 -2.866 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.166 -6.065 -3.967 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.360 -5.622 -2.254 1.00 0.00 H new ATOM 255 N ALA A 16 5.701 -0.856 -2.902 1.00 0.00 N ATOM 256 CA ALA A 16 7.005 -0.262 -3.196 1.00 0.00 C ATOM 257 C ALA A 16 7.668 0.369 -1.971 1.00 0.00 C ATOM 258 O ALA A 16 8.879 0.287 -1.818 1.00 0.00 O ATOM 259 CB ALA A 16 6.864 0.803 -4.289 1.00 0.00 C ATOM 0 H ALA A 16 4.945 -0.183 -2.775 1.00 0.00 H new ATOM 0 HA ALA A 16 7.645 -1.078 -3.532 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.840 1.239 -4.500 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.468 0.344 -5.195 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.184 1.584 -3.950 1.00 0.00 H new ATOM 265 N LEU A 17 6.880 1.009 -1.117 1.00 0.00 N ATOM 266 CA LEU A 17 7.428 1.678 0.067 1.00 0.00 C ATOM 267 C LEU A 17 8.519 0.845 0.713 1.00 0.00 C ATOM 268 O LEU A 17 9.630 1.316 0.964 1.00 0.00 O ATOM 269 CB LEU A 17 6.322 1.967 1.092 1.00 0.00 C ATOM 270 CG LEU A 17 5.564 0.690 1.478 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.141 0.120 2.780 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.094 1.034 1.714 1.00 0.00 C ATOM 0 H LEU A 17 5.867 1.082 -1.216 1.00 0.00 H new ATOM 0 HA LEU A 17 7.861 2.622 -0.263 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.760 2.415 1.984 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.624 2.695 0.679 1.00 0.00 H new ATOM 0 HG LEU A 17 5.662 -0.042 0.676 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.600 -0.787 3.051 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.196 -0.115 2.638 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.037 0.856 3.577 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.549 0.131 1.989 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.016 1.764 2.519 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.667 1.452 0.802 1.00 0.00 H new ATOM 284 N HIS A 18 8.188 -0.392 0.968 1.00 0.00 N ATOM 285 CA HIS A 18 9.131 -1.317 1.586 1.00 0.00 C ATOM 286 C HIS A 18 10.224 -1.659 0.599 1.00 0.00 C ATOM 287 O HIS A 18 11.416 -1.657 0.922 1.00 0.00 O ATOM 288 CB HIS A 18 8.393 -2.577 2.017 1.00 0.00 C ATOM 289 CG HIS A 18 8.055 -3.402 0.815 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.592 -4.659 0.604 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.255 -3.144 -0.265 1.00 0.00 C ATOM 292 CE1 HIS A 18 8.113 -5.107 -0.570 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.297 -4.221 -1.141 1.00 0.00 N ATOM 0 H HIS A 18 7.274 -0.794 0.761 1.00 0.00 H new ATOM 0 HA HIS A 18 9.582 -0.853 2.463 1.00 0.00 H new ATOM 0 HB2 HIS A 18 9.011 -3.155 2.704 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.483 -2.311 2.554 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.680 -2.242 -0.413 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.359 -6.067 -0.998 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.808 -4.314 -2.031 1.00 0.00 H new ATOM 302 N LEU A 19 9.798 -1.913 -0.618 1.00 0.00 N ATOM 303 CA LEU A 19 10.724 -2.222 -1.688 1.00 0.00 C ATOM 304 C LEU A 19 11.707 -1.073 -1.805 1.00 0.00 C ATOM 305 O LEU A 19 12.869 -1.257 -2.166 1.00 0.00 O ATOM 306 CB LEU A 19 9.962 -2.405 -3.006 1.00 0.00 C ATOM 307 CG LEU A 19 10.622 -3.499 -3.855 1.00 0.00 C ATOM 308 CD1 LEU A 19 12.038 -3.073 -4.242 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.678 -4.816 -3.072 1.00 0.00 C ATOM 0 H LEU A 19 8.816 -1.912 -0.893 1.00 0.00 H new ATOM 0 HA LEU A 19 11.255 -3.149 -1.473 1.00 0.00 H new ATOM 0 HB2 LEU A 19 8.925 -2.671 -2.801 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.947 -1.466 -3.559 1.00 0.00 H new ATOM 0 HG LEU A 19 10.029 -3.647 -4.758 1.00 0.00 H new ATOM 0 HD11 LEU A 19 12.501 -3.854 -4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.995 -2.148 -4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 19 12.629 -2.912 -3.340 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.149 -5.584 -3.686 1.00 0.00 H new ATOM 0 HD22 LEU A 19 11.259 -4.673 -2.161 1.00 0.00 H new ATOM 0 HD23 LEU A 19 9.666 -5.128 -2.812 1.00 0.00 H new ATOM 321 N ALA A 20 11.227 0.112 -1.464 1.00 0.00 N ATOM 322 CA ALA A 20 12.067 1.297 -1.507 1.00 0.00 C ATOM 323 C ALA A 20 13.207 1.126 -0.528 1.00 0.00 C ATOM 324 O ALA A 20 14.380 1.177 -0.897 1.00 0.00 O ATOM 325 CB ALA A 20 11.258 2.548 -1.153 1.00 0.00 C ATOM 0 H ALA A 20 10.269 0.278 -1.157 1.00 0.00 H new ATOM 0 HA ALA A 20 12.459 1.421 -2.516 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.906 3.423 -1.191 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.443 2.668 -1.867 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.848 2.444 -0.148 1.00 0.00 H new ATOM 331 N LEU A 21 12.850 0.890 0.721 1.00 0.00 N ATOM 332 CA LEU A 21 13.847 0.676 1.756 1.00 0.00 C ATOM 333 C LEU A 21 14.744 -0.478 1.352 1.00 0.00 C ATOM 334 O LEU A 21 15.973 -0.390 1.410 1.00 0.00 O ATOM 335 CB LEU A 21 13.168 0.365 3.093 1.00 0.00 C ATOM 336 CG LEU A 21 12.179 1.489 3.438 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.974 0.915 4.198 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.880 2.533 4.314 1.00 0.00 C ATOM 0 H LEU A 21 11.883 0.842 1.043 1.00 0.00 H new ATOM 0 HA LEU A 21 14.443 1.581 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.645 -0.589 3.034 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.916 0.270 3.880 1.00 0.00 H new ATOM 0 HG LEU A 21 11.832 1.954 2.515 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.279 1.719 4.438 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.471 0.174 3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.316 0.444 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.180 3.331 4.560 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.230 2.062 5.232 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.730 2.950 3.774 1.00 0.00 H new ATOM 350 N ALA A 22 14.111 -1.555 0.917 1.00 0.00 N ATOM 351 CA ALA A 22 14.845 -2.735 0.475 1.00 0.00 C ATOM 352 C ALA A 22 15.754 -2.369 -0.690 1.00 0.00 C ATOM 353 O ALA A 22 16.853 -2.905 -0.833 1.00 0.00 O ATOM 354 CB ALA A 22 13.868 -3.833 0.041 1.00 0.00 C ATOM 0 H ALA A 22 13.096 -1.639 0.860 1.00 0.00 H new ATOM 0 HA ALA A 22 15.449 -3.105 1.303 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.428 -4.709 -0.287 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.229 -4.104 0.881 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.252 -3.468 -0.780 1.00 0.00 H new ATOM 360 N LEU A 23 15.282 -1.451 -1.512 1.00 0.00 N ATOM 361 CA LEU A 23 16.041 -0.996 -2.666 1.00 0.00 C ATOM 362 C LEU A 23 17.097 0.001 -2.221 1.00 0.00 C ATOM 363 O LEU A 23 18.144 0.144 -2.855 1.00 0.00 O ATOM 364 CB LEU A 23 15.097 -0.341 -3.686 1.00 0.00 C ATOM 365 CG LEU A 23 15.897 0.185 -4.888 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.131 -0.109 -6.185 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.099 1.698 -4.748 1.00 0.00 C ATOM 0 H LEU A 23 14.372 -1.003 -1.403 1.00 0.00 H new ATOM 0 HA LEU A 23 16.530 -1.850 -3.135 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.355 -1.065 -4.023 1.00 0.00 H new ATOM 0 HB3 LEU A 23 14.553 0.478 -3.215 1.00 0.00 H new ATOM 0 HG LEU A 23 16.867 -0.310 -4.919 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.700 0.265 -7.036 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.989 -1.185 -6.288 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.159 0.384 -6.153 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.667 2.070 -5.601 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.128 2.193 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.646 1.909 -3.829 1.00 0.00 H new ATOM 379 N LYS A 24 16.813 0.694 -1.130 1.00 0.00 N ATOM 380 CA LYS A 24 17.742 1.684 -0.603 1.00 0.00 C ATOM 381 C LYS A 24 18.869 1.010 0.167 1.00 0.00 C ATOM 382 O LYS A 24 19.995 1.502 0.186 1.00 0.00 O ATOM 383 CB LYS A 24 17.016 2.666 0.324 1.00 0.00 C ATOM 384 CG LYS A 24 17.676 4.051 0.231 1.00 0.00 C ATOM 385 CD LYS A 24 18.069 4.546 1.631 1.00 0.00 C ATOM 386 CE LYS A 24 19.362 3.859 2.098 1.00 0.00 C ATOM 387 NZ LYS A 24 20.315 3.723 0.959 1.00 0.00 N ATOM 0 H LYS A 24 15.952 0.591 -0.594 1.00 0.00 H new ATOM 0 HA LYS A 24 18.161 2.229 -1.449 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.964 2.734 0.045 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.051 2.304 1.352 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.559 3.999 -0.406 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.989 4.759 -0.234 1.00 0.00 H new ATOM 0 HD2 LYS A 24 18.209 5.627 1.616 1.00 0.00 H new ATOM 0 HD3 LYS A 24 17.264 4.339 2.336 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.821 4.439 2.898 1.00 0.00 H new ATOM 0 HE3 LYS A 24 19.132 2.876 2.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 21.282 3.616 1.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 20.065 2.886 0.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 20.264 4.572 0.360 1.00 0.00 H new ATOM 401 N LYS A 25 18.557 -0.099 0.815 1.00 0.00 N ATOM 402 CA LYS A 25 19.556 -0.820 1.602 1.00 0.00 C ATOM 403 C LYS A 25 20.210 0.130 2.609 1.00 0.00 C ATOM 404 O LYS A 25 19.521 0.742 3.428 1.00 0.00 O ATOM 405 CB LYS A 25 20.625 -1.427 0.678 1.00 0.00 C ATOM 406 CG LYS A 25 19.949 -2.254 -0.421 1.00 0.00 C ATOM 407 CD LYS A 25 20.368 -1.733 -1.803 1.00 0.00 C ATOM 408 CE LYS A 25 21.384 -2.691 -2.437 1.00 0.00 C ATOM 409 NZ LYS A 25 20.725 -3.994 -2.728 1.00 0.00 N ATOM 0 H LYS A 25 17.629 -0.521 0.816 1.00 0.00 H new ATOM 0 HA LYS A 25 19.063 -1.628 2.143 1.00 0.00 H new ATOM 0 HB2 LYS A 25 21.226 -0.635 0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 25 21.303 -2.056 1.255 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.225 -3.304 -0.320 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.866 -2.198 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.493 -1.639 -2.446 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.803 -0.738 -1.709 1.00 0.00 H new ATOM 0 HE2 LYS A 25 21.782 -2.260 -3.356 1.00 0.00 H new ATOM 0 HE3 LYS A 25 22.228 -2.841 -1.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.187 -4.747 -2.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.720 -3.941 -2.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.807 -4.205 -3.743 1.00 0.00 H new ATOM 423 N ALA A 26 21.534 0.257 2.537 1.00 0.00 N ATOM 424 CA ALA A 26 22.265 1.140 3.442 1.00 0.00 C ATOM 425 C ALA A 26 22.340 2.550 2.871 1.00 0.00 C ATOM 426 O ALA A 26 22.445 2.675 1.667 1.00 0.00 O ATOM 427 CB ALA A 26 23.686 0.613 3.672 1.00 0.00 C ATOM 428 OXT ALA A 26 22.318 3.486 3.644 1.00 0.00 O ATOM 0 H ALA A 26 22.120 -0.238 1.864 1.00 0.00 H new ATOM 0 HA ALA A 26 21.730 1.165 4.391 1.00 0.00 H new ATOM 0 HB1 ALA A 26 24.217 1.282 4.349 1.00 0.00 H new ATOM 0 HB2 ALA A 26 23.638 -0.383 4.111 1.00 0.00 H new ATOM 0 HB3 ALA A 26 24.215 0.565 2.720 1.00 0.00 H new TER 434 ALA A 26