USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=7 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+ -146:sc= -0.0716 (180deg=-1.36!) USER MOD Single : A 1 LYS NZ :NH3+ 145:sc= -0.461 (180deg=-1.91!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.714 F(o=-1.3,f=-0.71) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -2.87! C(o=-4.1!,f=-2.9!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -8.48! C(o=-9.9!,f=-8.5!) USER MOD Single : A 24 LYS NZ :NH3+ 151:sc= 0.532 (180deg=-1.5!) USER MOD Single : A 25 LYS NZ :NH3+ -123:sc= 0.508 (180deg=-1.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.955 -2.398 -9.864 1.00 0.00 N ATOM 2 CA LYS A 1 -21.406 -1.037 -9.608 1.00 0.00 C ATOM 3 C LYS A 1 -19.893 -1.084 -9.787 1.00 0.00 C ATOM 4 O LYS A 1 -19.341 -2.107 -10.195 1.00 0.00 O ATOM 5 CB LYS A 1 -21.752 -0.592 -8.177 1.00 0.00 C ATOM 6 CG LYS A 1 -23.207 -0.962 -7.850 1.00 0.00 C ATOM 7 CD LYS A 1 -23.883 0.197 -7.110 1.00 0.00 C ATOM 8 CE LYS A 1 -25.016 -0.338 -6.221 1.00 0.00 C ATOM 9 NZ LYS A 1 -24.491 -1.418 -5.337 1.00 0.00 N ATOM 0 H1 LYS A 1 -22.892 -2.317 -10.307 1.00 0.00 H new ATOM 0 H2 LYS A 1 -21.315 -2.916 -10.499 1.00 0.00 H new ATOM 0 H3 LYS A 1 -22.041 -2.913 -8.964 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.841 -0.323 -10.307 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.078 -1.069 -7.466 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.610 0.484 -8.078 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.750 -1.186 -8.768 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.234 -1.862 -7.236 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.151 0.727 -6.501 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -24.280 0.915 -7.827 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.431 0.470 -5.618 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.827 -0.723 -6.840 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.971 -1.376 -4.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -24.667 -2.343 -5.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -23.468 -1.288 -5.200 1.00 0.00 H new ATOM 25 N LYS A 2 -19.228 0.019 -9.471 1.00 0.00 N ATOM 26 CA LYS A 2 -17.778 0.086 -9.589 1.00 0.00 C ATOM 27 C LYS A 2 -17.140 -0.373 -8.282 1.00 0.00 C ATOM 28 O LYS A 2 -17.815 -0.944 -7.424 1.00 0.00 O ATOM 29 CB LYS A 2 -17.342 1.525 -9.905 1.00 0.00 C ATOM 30 CG LYS A 2 -16.285 1.514 -11.013 1.00 0.00 C ATOM 31 CD LYS A 2 -15.935 2.952 -11.406 1.00 0.00 C ATOM 32 CE LYS A 2 -14.443 3.044 -11.748 1.00 0.00 C ATOM 33 NZ LYS A 2 -13.648 3.135 -10.493 1.00 0.00 N ATOM 0 H LYS A 2 -19.667 0.875 -9.133 1.00 0.00 H new ATOM 0 HA LYS A 2 -17.453 -0.566 -10.399 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -18.203 2.116 -10.217 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -16.939 1.998 -9.009 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.391 0.992 -10.671 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -16.659 0.970 -11.881 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -16.534 3.262 -12.262 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -16.173 3.631 -10.588 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -14.137 2.170 -12.322 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.256 3.917 -12.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.636 3.197 -10.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -13.934 3.982 -9.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.818 2.289 -9.912 1.00 0.00 H new ATOM 47 N ALA A 3 -15.851 -0.108 -8.133 1.00 0.00 N ATOM 48 CA ALA A 3 -15.138 -0.478 -6.916 1.00 0.00 C ATOM 49 C ALA A 3 -15.026 0.743 -6.015 1.00 0.00 C ATOM 50 O ALA A 3 -15.658 1.771 -6.275 1.00 0.00 O ATOM 51 CB ALA A 3 -13.739 -1.003 -7.259 1.00 0.00 C ATOM 0 H ALA A 3 -15.278 0.360 -8.835 1.00 0.00 H new ATOM 0 HA ALA A 3 -15.687 -1.266 -6.401 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -13.218 -1.276 -6.341 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.827 -1.880 -7.901 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.177 -0.227 -7.779 1.00 0.00 H new ATOM 57 N LEU A 4 -14.216 0.641 -4.974 1.00 0.00 N ATOM 58 CA LEU A 4 -14.026 1.764 -4.064 1.00 0.00 C ATOM 59 C LEU A 4 -12.938 2.669 -4.607 1.00 0.00 C ATOM 60 O LEU A 4 -12.249 2.310 -5.562 1.00 0.00 O ATOM 61 CB LEU A 4 -13.619 1.266 -2.674 1.00 0.00 C ATOM 62 CG LEU A 4 -14.868 0.943 -1.853 1.00 0.00 C ATOM 63 CD1 LEU A 4 -15.736 -0.071 -2.605 1.00 0.00 C ATOM 64 CD2 LEU A 4 -14.442 0.366 -0.500 1.00 0.00 C ATOM 0 H LEU A 4 -13.684 -0.197 -4.738 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.964 2.312 -3.982 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.993 0.378 -2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.025 2.025 -2.165 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.448 1.852 -1.695 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.624 -0.297 -2.015 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.035 0.348 -3.566 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -15.167 -0.986 -2.770 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.328 0.133 0.091 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.862 -0.543 -0.659 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.833 1.097 0.032 1.00 0.00 H new ATOM 76 N LEU A 5 -12.762 3.829 -3.990 1.00 0.00 N ATOM 77 CA LEU A 5 -11.716 4.738 -4.435 1.00 0.00 C ATOM 78 C LEU A 5 -10.386 4.008 -4.333 1.00 0.00 C ATOM 79 O LEU A 5 -10.184 3.218 -3.406 1.00 0.00 O ATOM 80 CB LEU A 5 -11.696 6.007 -3.581 1.00 0.00 C ATOM 81 CG LEU A 5 -11.927 7.231 -4.477 1.00 0.00 C ATOM 82 CD1 LEU A 5 -13.391 7.265 -4.934 1.00 0.00 C ATOM 83 CD2 LEU A 5 -11.619 8.503 -3.686 1.00 0.00 C ATOM 0 H LEU A 5 -13.315 4.157 -3.199 1.00 0.00 H new ATOM 0 HA LEU A 5 -11.903 5.042 -5.465 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.468 5.954 -2.814 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.740 6.096 -3.065 1.00 0.00 H new ATOM 0 HG LEU A 5 -11.274 7.170 -5.348 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -13.553 8.135 -5.570 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -13.618 6.358 -5.494 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -14.043 7.326 -4.063 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -11.782 9.374 -4.320 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -12.275 8.559 -2.817 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -10.580 8.484 -3.356 1.00 0.00 H new ATOM 95 N ALA A 6 -9.498 4.239 -5.293 1.00 0.00 N ATOM 96 CA ALA A 6 -8.214 3.546 -5.300 1.00 0.00 C ATOM 97 C ALA A 6 -8.487 2.047 -5.277 1.00 0.00 C ATOM 98 O ALA A 6 -8.730 1.449 -6.322 1.00 0.00 O ATOM 99 CB ALA A 6 -7.373 3.954 -4.082 1.00 0.00 C ATOM 0 H ALA A 6 -9.639 4.890 -6.065 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.651 3.813 -6.195 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.419 3.427 -4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -7.194 5.029 -4.107 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -7.908 3.697 -3.168 1.00 0.00 H new ATOM 105 N LEU A 7 -8.496 1.467 -4.079 1.00 0.00 N ATOM 106 CA LEU A 7 -8.789 0.042 -3.900 1.00 0.00 C ATOM 107 C LEU A 7 -8.370 -0.407 -2.507 1.00 0.00 C ATOM 108 O LEU A 7 -7.320 -0.006 -2.006 1.00 0.00 O ATOM 109 CB LEU A 7 -8.061 -0.824 -4.946 1.00 0.00 C ATOM 110 CG LEU A 7 -9.038 -1.817 -5.600 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.729 -2.665 -4.528 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.095 -1.058 -6.409 1.00 0.00 C ATOM 0 H LEU A 7 -8.302 1.964 -3.210 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.863 -0.089 -4.029 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.617 -0.185 -5.710 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.244 -1.368 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.474 -2.471 -6.265 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.417 -3.363 -5.004 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.979 -3.221 -3.965 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.283 -2.015 -3.851 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.782 -1.769 -6.868 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.650 -0.392 -5.748 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.606 -0.472 -7.187 1.00 0.00 H new ATOM 124 N ALA A 8 -9.183 -1.253 -1.886 1.00 0.00 N ATOM 125 CA ALA A 8 -8.866 -1.760 -0.556 1.00 0.00 C ATOM 126 C ALA A 8 -7.438 -2.275 -0.528 1.00 0.00 C ATOM 127 O ALA A 8 -6.798 -2.310 0.517 1.00 0.00 O ATOM 128 CB ALA A 8 -9.817 -2.898 -0.190 1.00 0.00 C ATOM 0 H ALA A 8 -10.059 -1.600 -2.277 1.00 0.00 H new ATOM 0 HA ALA A 8 -8.977 -0.949 0.164 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -9.573 -3.270 0.805 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.843 -2.531 -0.198 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.714 -3.705 -0.915 1.00 0.00 H new ATOM 134 N LEU A 9 -6.958 -2.677 -1.690 1.00 0.00 N ATOM 135 CA LEU A 9 -5.600 -3.188 -1.819 1.00 0.00 C ATOM 136 C LEU A 9 -4.620 -2.047 -1.924 1.00 0.00 C ATOM 137 O LEU A 9 -3.622 -2.001 -1.208 1.00 0.00 O ATOM 138 CB LEU A 9 -5.458 -4.018 -3.077 1.00 0.00 C ATOM 139 CG LEU A 9 -6.714 -4.861 -3.318 1.00 0.00 C ATOM 140 CD1 LEU A 9 -6.493 -5.767 -4.533 1.00 0.00 C ATOM 141 CD2 LEU A 9 -7.001 -5.719 -2.082 1.00 0.00 C ATOM 0 H LEU A 9 -7.487 -2.661 -2.562 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.395 -3.795 -0.937 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.284 -3.364 -3.932 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.588 -4.669 -2.992 1.00 0.00 H new ATOM 0 HG LEU A 9 -7.563 -4.204 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.386 -6.368 -4.706 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -6.292 -5.154 -5.412 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.644 -6.424 -4.347 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.895 -6.318 -2.255 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -6.154 -6.378 -1.892 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.159 -5.072 -1.219 1.00 0.00 H new ATOM 153 N HIS A 10 -4.924 -1.132 -2.838 1.00 0.00 N ATOM 154 CA HIS A 10 -4.081 0.042 -3.067 1.00 0.00 C ATOM 155 C HIS A 10 -3.482 0.458 -1.748 1.00 0.00 C ATOM 156 O HIS A 10 -2.304 0.788 -1.643 1.00 0.00 O ATOM 157 CB HIS A 10 -4.923 1.193 -3.597 1.00 0.00 C ATOM 158 CG HIS A 10 -4.913 1.198 -5.097 1.00 0.00 C ATOM 159 ND1 HIS A 10 -5.166 0.216 -6.022 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 -4.629 2.340 -5.820 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 -5.043 0.742 -7.306 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 -4.715 2.027 -7.126 1.00 0.00 N flip ATOM 0 H HIS A 10 -5.750 -1.179 -3.435 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.304 -0.202 -3.792 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.947 1.101 -3.234 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.535 2.140 -3.221 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.383 3.309 -5.411 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.182 0.225 -8.244 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.550 2.688 -7.885 1.00 0.00 H new ATOM 171 N HIS A 11 -4.332 0.383 -0.748 1.00 0.00 N ATOM 172 CA HIS A 11 -3.974 0.686 0.621 1.00 0.00 C ATOM 173 C HIS A 11 -2.565 0.214 0.910 1.00 0.00 C ATOM 174 O HIS A 11 -1.722 0.938 1.450 1.00 0.00 O ATOM 175 CB HIS A 11 -4.936 -0.092 1.510 1.00 0.00 C ATOM 176 CG HIS A 11 -6.058 0.806 1.952 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.045 1.453 3.178 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.235 1.176 1.346 1.00 0.00 C ATOM 179 CE1 HIS A 11 -7.180 2.169 3.270 1.00 0.00 C ATOM 180 NE2 HIS A 11 -7.942 2.034 2.182 1.00 0.00 N ATOM 0 H HIS A 11 -5.307 0.106 -0.864 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.028 1.760 0.800 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.336 -0.949 0.967 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.407 -0.484 2.379 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -7.561 0.850 0.369 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.443 2.779 4.121 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -8.848 2.467 2.002 1.00 0.00 H new ATOM 189 N LEU A 12 -2.332 -1.017 0.525 1.00 0.00 N ATOM 190 CA LEU A 12 -1.036 -1.640 0.725 1.00 0.00 C ATOM 191 C LEU A 12 -0.119 -1.239 -0.400 1.00 0.00 C ATOM 192 O LEU A 12 1.025 -0.843 -0.174 1.00 0.00 O ATOM 193 CB LEU A 12 -1.178 -3.166 0.765 1.00 0.00 C ATOM 194 CG LEU A 12 -1.650 -3.620 2.155 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.654 -3.170 3.230 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.028 -3.023 2.457 1.00 0.00 C ATOM 0 H LEU A 12 -3.023 -1.613 0.069 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.619 -1.308 1.676 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.890 -3.492 0.007 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.223 -3.634 0.527 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.714 -4.708 2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -1.002 -3.499 4.209 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.323 -3.608 3.027 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -0.574 -2.083 3.220 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.357 -3.349 3.444 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.966 -1.935 2.436 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -3.743 -3.360 1.707 1.00 0.00 H new ATOM 208 N ALA A 13 -0.640 -1.313 -1.610 1.00 0.00 N ATOM 209 CA ALA A 13 0.137 -0.924 -2.780 1.00 0.00 C ATOM 210 C ALA A 13 0.732 0.449 -2.525 1.00 0.00 C ATOM 211 O ALA A 13 1.805 0.790 -3.021 1.00 0.00 O ATOM 212 CB ALA A 13 -0.748 -0.879 -4.028 1.00 0.00 C ATOM 0 H ALA A 13 -1.587 -1.635 -1.812 1.00 0.00 H new ATOM 0 HA ALA A 13 0.926 -1.656 -2.951 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.148 -0.586 -4.889 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.179 -1.865 -4.204 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.548 -0.154 -3.881 1.00 0.00 H new ATOM 218 N HIS A 14 0.014 1.216 -1.723 1.00 0.00 N ATOM 219 CA HIS A 14 0.430 2.553 -1.346 1.00 0.00 C ATOM 220 C HIS A 14 1.631 2.456 -0.434 1.00 0.00 C ATOM 221 O HIS A 14 2.698 3.007 -0.712 1.00 0.00 O ATOM 222 CB HIS A 14 -0.727 3.244 -0.642 1.00 0.00 C ATOM 223 CG HIS A 14 -0.228 4.309 0.294 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.361 4.454 1.651 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 0.503 5.404 -0.137 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 0.275 5.622 2.064 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 0.777 6.158 0.947 1.00 0.00 N flip ATOM 0 H HIS A 14 -0.875 0.927 -1.315 1.00 0.00 H new ATOM 0 HA HIS A 14 0.706 3.133 -2.226 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.394 3.688 -1.381 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.310 2.510 -0.086 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.799 5.615 -1.154 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.347 6.011 3.069 1.00 0.00 H new ATOM 0 HE2 HIS A 14 1.303 7.031 0.918 1.00 0.00 H new ATOM 236 N LEU A 15 1.469 1.705 0.633 1.00 0.00 N ATOM 237 CA LEU A 15 2.580 1.495 1.539 1.00 0.00 C ATOM 238 C LEU A 15 3.689 0.907 0.721 1.00 0.00 C ATOM 239 O LEU A 15 4.869 1.185 0.915 1.00 0.00 O ATOM 240 CB LEU A 15 2.205 0.486 2.627 1.00 0.00 C ATOM 241 CG LEU A 15 1.492 1.153 3.809 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.140 2.606 3.492 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.209 0.380 4.107 1.00 0.00 C ATOM 0 H LEU A 15 0.600 1.238 0.892 1.00 0.00 H new ATOM 0 HA LEU A 15 2.861 2.434 2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.560 -0.283 2.202 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.105 -0.015 2.983 1.00 0.00 H new ATOM 0 HG LEU A 15 2.158 1.143 4.671 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.635 3.053 4.348 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.052 3.163 3.277 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.481 2.640 2.624 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.309 0.844 4.946 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.437 0.395 3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.456 -0.652 4.358 1.00 0.00 H new ATOM 255 N ALA A 16 3.261 0.091 -0.212 1.00 0.00 N ATOM 256 CA ALA A 16 4.179 -0.578 -1.112 1.00 0.00 C ATOM 257 C ALA A 16 4.860 0.437 -2.012 1.00 0.00 C ATOM 258 O ALA A 16 6.004 0.250 -2.423 1.00 0.00 O ATOM 259 CB ALA A 16 3.432 -1.603 -1.969 1.00 0.00 C ATOM 0 H ALA A 16 2.278 -0.129 -0.371 1.00 0.00 H new ATOM 0 HA ALA A 16 4.932 -1.094 -0.517 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.135 -2.097 -2.640 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.964 -2.345 -1.323 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.665 -1.097 -2.555 1.00 0.00 H new ATOM 265 N LEU A 17 4.140 1.506 -2.313 1.00 0.00 N ATOM 266 CA LEU A 17 4.662 2.558 -3.175 1.00 0.00 C ATOM 267 C LEU A 17 5.919 3.146 -2.581 1.00 0.00 C ATOM 268 O LEU A 17 6.948 3.230 -3.251 1.00 0.00 O ATOM 269 CB LEU A 17 3.590 3.647 -3.409 1.00 0.00 C ATOM 270 CG LEU A 17 4.162 5.069 -3.232 1.00 0.00 C ATOM 271 CD1 LEU A 17 3.643 5.969 -4.351 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.719 5.647 -1.882 1.00 0.00 C ATOM 0 H LEU A 17 3.192 1.669 -1.974 1.00 0.00 H new ATOM 0 HA LEU A 17 4.916 2.126 -4.143 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.181 3.543 -4.414 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.765 3.499 -2.712 1.00 0.00 H new ATOM 0 HG LEU A 17 5.250 5.020 -3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.047 6.974 -4.227 1.00 0.00 H new ATOM 0 HD12 LEU A 17 3.957 5.569 -5.315 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.554 6.008 -4.311 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.127 6.651 -1.765 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.631 5.691 -1.845 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.084 5.010 -1.076 1.00 0.00 H new ATOM 284 N HIS A 18 5.855 3.546 -1.328 1.00 0.00 N ATOM 285 CA HIS A 18 7.044 4.110 -0.713 1.00 0.00 C ATOM 286 C HIS A 18 7.996 2.994 -0.411 1.00 0.00 C ATOM 287 O HIS A 18 9.201 3.094 -0.655 1.00 0.00 O ATOM 288 CB HIS A 18 6.697 4.887 0.535 1.00 0.00 C ATOM 289 CG HIS A 18 6.246 3.978 1.625 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.998 3.553 1.973 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.119 3.421 2.543 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.080 2.736 3.100 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.383 2.692 3.401 1.00 0.00 N flip ATOM 0 H HIS A 18 5.028 3.496 -0.733 1.00 0.00 H new ATOM 0 HA HIS A 18 7.513 4.814 -1.400 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.566 5.455 0.867 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.912 5.609 0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.191 3.548 2.566 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.269 2.246 3.617 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.771 2.169 4.186 1.00 0.00 H new ATOM 302 N LEU A 19 7.434 1.905 0.073 1.00 0.00 N ATOM 303 CA LEU A 19 8.231 0.727 0.347 1.00 0.00 C ATOM 304 C LEU A 19 9.065 0.469 -0.884 1.00 0.00 C ATOM 305 O LEU A 19 10.202 0.003 -0.812 1.00 0.00 O ATOM 306 CB LEU A 19 7.342 -0.490 0.597 1.00 0.00 C ATOM 307 CG LEU A 19 7.666 -1.116 1.948 1.00 0.00 C ATOM 308 CD1 LEU A 19 9.184 -1.229 2.128 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.082 -0.251 3.065 1.00 0.00 C ATOM 0 H LEU A 19 6.440 1.811 0.283 1.00 0.00 H new ATOM 0 HA LEU A 19 8.842 0.890 1.235 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.293 -0.194 0.568 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.488 -1.224 -0.195 1.00 0.00 H new ATOM 0 HG LEU A 19 7.229 -2.114 1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 19 9.403 -1.678 3.097 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.599 -1.854 1.337 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.631 -0.236 2.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.314 -0.699 4.031 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.514 0.748 3.015 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.001 -0.185 2.946 1.00 0.00 H new ATOM 321 N ALA A 20 8.467 0.809 -2.012 1.00 0.00 N ATOM 322 CA ALA A 20 9.134 0.652 -3.301 1.00 0.00 C ATOM 323 C ALA A 20 10.376 1.512 -3.316 1.00 0.00 C ATOM 324 O ALA A 20 11.494 1.017 -3.461 1.00 0.00 O ATOM 325 CB ALA A 20 8.212 1.069 -4.450 1.00 0.00 C ATOM 0 H ALA A 20 7.524 1.195 -2.066 1.00 0.00 H new ATOM 0 HA ALA A 20 9.396 -0.397 -3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.733 0.942 -5.399 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.317 0.447 -4.442 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.929 2.115 -4.328 1.00 0.00 H new ATOM 331 N LEU A 21 10.168 2.804 -3.140 1.00 0.00 N ATOM 332 CA LEU A 21 11.277 3.744 -3.104 1.00 0.00 C ATOM 333 C LEU A 21 12.338 3.214 -2.152 1.00 0.00 C ATOM 334 O LEU A 21 13.529 3.189 -2.469 1.00 0.00 O ATOM 335 CB LEU A 21 10.792 5.122 -2.636 1.00 0.00 C ATOM 336 CG LEU A 21 10.340 5.963 -3.836 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.226 5.236 -4.587 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.814 7.313 -3.332 1.00 0.00 C ATOM 0 H LEU A 21 9.247 3.226 -3.020 1.00 0.00 H new ATOM 0 HA LEU A 21 11.698 3.851 -4.104 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.967 5.005 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.593 5.636 -2.104 1.00 0.00 H new ATOM 0 HG LEU A 21 11.184 6.120 -4.508 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.908 5.838 -5.439 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.594 4.273 -4.940 1.00 0.00 H new ATOM 0 HD13 LEU A 21 8.380 5.078 -3.919 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.491 7.917 -4.180 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.971 7.148 -2.662 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.607 7.835 -2.796 1.00 0.00 H new ATOM 350 N ALA A 22 11.882 2.766 -0.990 1.00 0.00 N ATOM 351 CA ALA A 22 12.783 2.201 0.010 1.00 0.00 C ATOM 352 C ALA A 22 13.445 0.957 -0.564 1.00 0.00 C ATOM 353 O ALA A 22 14.645 0.733 -0.384 1.00 0.00 O ATOM 354 CB ALA A 22 12.010 1.842 1.287 1.00 0.00 C ATOM 0 H ALA A 22 10.900 2.782 -0.716 1.00 0.00 H new ATOM 0 HA ALA A 22 13.544 2.938 0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.697 1.422 2.022 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.545 2.739 1.696 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.238 1.109 1.051 1.00 0.00 H new ATOM 360 N LEU A 23 12.652 0.165 -1.272 1.00 0.00 N ATOM 361 CA LEU A 23 13.149 -1.050 -1.902 1.00 0.00 C ATOM 362 C LEU A 23 14.225 -0.686 -2.910 1.00 0.00 C ATOM 363 O LEU A 23 15.291 -1.301 -2.956 1.00 0.00 O ATOM 364 CB LEU A 23 12.006 -1.782 -2.617 1.00 0.00 C ATOM 365 CG LEU A 23 12.028 -3.273 -2.261 1.00 0.00 C ATOM 366 CD1 LEU A 23 10.868 -3.980 -2.964 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.348 -3.907 -2.711 1.00 0.00 C ATOM 0 H LEU A 23 11.659 0.343 -1.425 1.00 0.00 H new ATOM 0 HA LEU A 23 13.564 -1.706 -1.136 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.049 -1.346 -2.330 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.102 -1.657 -3.695 1.00 0.00 H new ATOM 0 HG LEU A 23 11.931 -3.379 -1.181 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.882 -5.040 -2.712 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.924 -3.542 -2.639 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.970 -3.862 -4.043 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.350 -4.966 -2.452 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.455 -3.797 -3.790 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.179 -3.410 -2.211 1.00 0.00 H new ATOM 379 N LYS A 24 13.930 0.328 -3.707 1.00 0.00 N ATOM 380 CA LYS A 24 14.865 0.800 -4.717 1.00 0.00 C ATOM 381 C LYS A 24 16.182 1.174 -4.050 1.00 0.00 C ATOM 382 O LYS A 24 17.259 1.001 -4.631 1.00 0.00 O ATOM 383 CB LYS A 24 14.273 2.017 -5.441 1.00 0.00 C ATOM 384 CG LYS A 24 15.018 2.258 -6.760 1.00 0.00 C ATOM 385 CD LYS A 24 15.506 3.711 -6.825 1.00 0.00 C ATOM 386 CE LYS A 24 16.866 3.845 -6.126 1.00 0.00 C ATOM 387 NZ LYS A 24 17.751 2.720 -6.536 1.00 0.00 N ATOM 0 H LYS A 24 13.049 0.841 -3.674 1.00 0.00 H new ATOM 0 HA LYS A 24 15.046 0.011 -5.447 1.00 0.00 H new ATOM 0 HB2 LYS A 24 13.213 1.853 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.347 2.900 -4.806 1.00 0.00 H new ATOM 0 HG2 LYS A 24 15.865 1.577 -6.839 1.00 0.00 H new ATOM 0 HG3 LYS A 24 14.360 2.048 -7.603 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.590 4.028 -7.865 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.778 4.368 -6.349 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.328 4.798 -6.386 1.00 0.00 H new ATOM 0 HE3 LYS A 24 16.732 3.840 -5.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 18.744 3.027 -6.497 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.612 1.916 -5.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.516 2.430 -7.507 1.00 0.00 H new ATOM 401 N LYS A 25 16.072 1.678 -2.823 1.00 0.00 N ATOM 402 CA LYS A 25 17.229 2.080 -2.023 1.00 0.00 C ATOM 403 C LYS A 25 16.771 2.879 -0.813 1.00 0.00 C ATOM 404 O LYS A 25 15.906 3.751 -0.929 1.00 0.00 O ATOM 405 CB LYS A 25 18.218 2.934 -2.833 1.00 0.00 C ATOM 406 CG LYS A 25 19.659 2.563 -2.445 1.00 0.00 C ATOM 407 CD LYS A 25 20.481 3.837 -2.231 1.00 0.00 C ATOM 408 CE LYS A 25 20.249 4.374 -0.812 1.00 0.00 C ATOM 409 NZ LYS A 25 20.819 3.419 0.180 1.00 0.00 N ATOM 0 H LYS A 25 15.177 1.820 -2.354 1.00 0.00 H new ATOM 0 HA LYS A 25 17.737 1.168 -1.709 1.00 0.00 H new ATOM 0 HB2 LYS A 25 18.065 2.772 -3.900 1.00 0.00 H new ATOM 0 HB3 LYS A 25 18.041 3.992 -2.643 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.658 1.963 -1.535 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.111 1.954 -3.228 1.00 0.00 H new ATOM 0 HD2 LYS A 25 21.540 3.627 -2.381 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.198 4.591 -2.966 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.716 5.352 -0.701 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.182 4.508 -0.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.074 3.119 0.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.196 2.587 -0.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 21.585 3.883 0.709 1.00 0.00 H new ATOM 423 N ALA A 26 17.361 2.590 0.336 1.00 0.00 N ATOM 424 CA ALA A 26 17.017 3.299 1.559 1.00 0.00 C ATOM 425 C ALA A 26 18.269 3.919 2.160 1.00 0.00 C ATOM 426 O ALA A 26 19.311 3.298 2.075 1.00 0.00 O ATOM 427 CB ALA A 26 16.382 2.344 2.569 1.00 0.00 C ATOM 428 OXT ALA A 26 18.171 5.006 2.689 1.00 0.00 O ATOM 0 H ALA A 26 18.077 1.873 0.448 1.00 0.00 H new ATOM 0 HA ALA A 26 16.300 4.084 1.319 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.131 2.890 3.478 1.00 0.00 H new ATOM 0 HB2 ALA A 26 15.476 1.913 2.143 1.00 0.00 H new ATOM 0 HB3 ALA A 26 17.086 1.546 2.808 1.00 0.00 H new TER 434 ALA A 26