USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=8 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 :FLIP no HD1:sc= 0 F(o=-0.98,f=-0.0034) USER MOD Set 1.2: A 11 HIS :FLIP no HD1:sc=-0.00344 F(o=-0.54,f=-0.0034) USER MOD Single : A 1 LYS N :NH3+ 145:sc= 0.0673 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc=-0.00218 (180deg=-0.314) USER MOD Single : A 2 LYS NZ :NH3+ 153:sc= -0.0799 (180deg=-0.873) USER MOD Single : A 14 HIS : no HD1:sc= -0.0849 X(o=-0.085,f=0) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.149 F(o=-2.4!,f=-0.15) USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.0347) USER MOD Single : A 25 LYS NZ :NH3+ -149:sc= -0.225 (180deg=-1.46!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.778 -8.029 2.776 1.00 0.00 N ATOM 2 CA LYS A 1 -19.509 -6.865 1.889 1.00 0.00 C ATOM 3 C LYS A 1 -18.047 -6.906 1.454 1.00 0.00 C ATOM 4 O LYS A 1 -17.187 -7.388 2.192 1.00 0.00 O ATOM 5 CB LYS A 1 -19.799 -5.558 2.648 1.00 0.00 C ATOM 6 CG LYS A 1 -21.158 -4.992 2.209 1.00 0.00 C ATOM 7 CD LYS A 1 -21.057 -3.466 2.083 1.00 0.00 C ATOM 8 CE LYS A 1 -22.458 -2.859 1.982 1.00 0.00 C ATOM 9 NZ LYS A 1 -23.220 -3.518 0.881 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.462 -7.755 3.510 1.00 0.00 H new ATOM 0 H2 LYS A 1 -20.168 -8.811 2.213 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.892 -8.335 3.226 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.152 -6.909 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -19.802 -5.743 3.722 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.011 -4.830 2.452 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.455 -5.428 1.255 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.927 -5.258 2.934 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.534 -3.055 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.473 -3.203 1.201 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -22.987 -2.984 2.927 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.387 -1.787 1.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -24.057 -2.947 0.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.613 -3.602 0.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -23.521 -4.465 1.186 1.00 0.00 H new ATOM 25 N LYS A 2 -17.769 -6.391 0.264 1.00 0.00 N ATOM 26 CA LYS A 2 -16.405 -6.366 -0.253 1.00 0.00 C ATOM 27 C LYS A 2 -16.200 -5.120 -1.105 1.00 0.00 C ATOM 28 O LYS A 2 -16.574 -5.090 -2.282 1.00 0.00 O ATOM 29 CB LYS A 2 -16.129 -7.621 -1.086 1.00 0.00 C ATOM 30 CG LYS A 2 -15.250 -8.595 -0.287 1.00 0.00 C ATOM 31 CD LYS A 2 -13.791 -8.130 -0.338 1.00 0.00 C ATOM 32 CE LYS A 2 -13.082 -8.503 0.971 1.00 0.00 C ATOM 33 NZ LYS A 2 -13.467 -9.884 1.373 1.00 0.00 N ATOM 0 H LYS A 2 -18.466 -5.986 -0.361 1.00 0.00 H new ATOM 0 HA LYS A 2 -15.710 -6.345 0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -17.069 -8.103 -1.356 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.632 -7.348 -2.017 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -15.591 -8.644 0.747 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -15.336 -9.600 -0.699 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.281 -8.593 -1.183 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.748 -7.052 -0.491 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -12.002 -8.439 0.842 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -13.352 -7.797 1.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.705 -10.305 1.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.341 -9.851 1.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.625 -10.462 0.523 1.00 0.00 H new ATOM 47 N ALA A 3 -15.605 -4.095 -0.507 1.00 0.00 N ATOM 48 CA ALA A 3 -15.358 -2.847 -1.218 1.00 0.00 C ATOM 49 C ALA A 3 -14.234 -3.034 -2.231 1.00 0.00 C ATOM 50 O ALA A 3 -13.205 -2.356 -2.161 1.00 0.00 O ATOM 51 CB ALA A 3 -14.990 -1.727 -0.229 1.00 0.00 C ATOM 0 H ALA A 3 -15.286 -4.103 0.462 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.269 -2.563 -1.744 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -14.809 -0.802 -0.777 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -15.810 -1.578 0.473 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -14.090 -2.006 0.319 1.00 0.00 H new ATOM 57 N LEU A 4 -14.441 -3.945 -3.175 1.00 0.00 N ATOM 58 CA LEU A 4 -13.441 -4.217 -4.208 1.00 0.00 C ATOM 59 C LEU A 4 -12.966 -2.915 -4.810 1.00 0.00 C ATOM 60 O LEU A 4 -11.779 -2.597 -4.803 1.00 0.00 O ATOM 61 CB LEU A 4 -14.042 -5.086 -5.320 1.00 0.00 C ATOM 62 CG LEU A 4 -14.772 -6.283 -4.710 1.00 0.00 C ATOM 63 CD1 LEU A 4 -15.225 -7.228 -5.825 1.00 0.00 C ATOM 64 CD2 LEU A 4 -13.826 -7.026 -3.772 1.00 0.00 C ATOM 0 H LEU A 4 -15.289 -4.508 -3.249 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.605 -4.745 -3.749 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.733 -4.495 -5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -13.254 -5.432 -5.989 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.642 -5.934 -4.154 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -15.745 -8.081 -5.390 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -15.898 -6.698 -6.500 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -14.355 -7.578 -6.381 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.343 -7.880 -3.335 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -12.958 -7.375 -4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.500 -6.355 -2.978 1.00 0.00 H new ATOM 76 N LEU A 5 -13.924 -2.178 -5.325 1.00 0.00 N ATOM 77 CA LEU A 5 -13.649 -0.889 -5.947 1.00 0.00 C ATOM 78 C LEU A 5 -12.661 -0.105 -5.102 1.00 0.00 C ATOM 79 O LEU A 5 -11.664 0.422 -5.604 1.00 0.00 O ATOM 80 CB LEU A 5 -14.940 -0.065 -6.112 1.00 0.00 C ATOM 81 CG LEU A 5 -16.184 -0.940 -5.890 1.00 0.00 C ATOM 82 CD1 LEU A 5 -16.368 -1.226 -4.390 1.00 0.00 C ATOM 83 CD2 LEU A 5 -17.415 -0.200 -6.421 1.00 0.00 C ATOM 0 H LEU A 5 -14.908 -2.446 -5.328 1.00 0.00 H new ATOM 0 HA LEU A 5 -13.226 -1.077 -6.934 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -14.941 0.762 -5.402 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.972 0.372 -7.110 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.059 -1.885 -6.418 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.252 -1.847 -4.244 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -15.491 -1.749 -4.009 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.492 -0.286 -3.853 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -18.303 -0.814 -6.268 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -17.530 0.744 -5.888 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -17.290 -0.003 -7.486 1.00 0.00 H new ATOM 95 N ALA A 6 -12.947 -0.053 -3.815 1.00 0.00 N ATOM 96 CA ALA A 6 -12.086 0.653 -2.875 1.00 0.00 C ATOM 97 C ALA A 6 -10.791 -0.109 -2.689 1.00 0.00 C ATOM 98 O ALA A 6 -9.708 0.474 -2.691 1.00 0.00 O ATOM 99 CB ALA A 6 -12.779 0.812 -1.524 1.00 0.00 C ATOM 0 H ALA A 6 -13.767 -0.489 -3.393 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.874 1.642 -3.281 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -12.119 1.342 -0.837 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -13.701 1.380 -1.652 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.013 -0.172 -1.117 1.00 0.00 H new ATOM 105 N LEU A 7 -10.914 -1.416 -2.544 1.00 0.00 N ATOM 106 CA LEU A 7 -9.748 -2.272 -2.371 1.00 0.00 C ATOM 107 C LEU A 7 -8.797 -2.081 -3.547 1.00 0.00 C ATOM 108 O LEU A 7 -7.579 -1.968 -3.377 1.00 0.00 O ATOM 109 CB LEU A 7 -10.202 -3.741 -2.246 1.00 0.00 C ATOM 110 CG LEU A 7 -9.364 -4.673 -3.135 1.00 0.00 C ATOM 111 CD1 LEU A 7 -7.978 -4.893 -2.513 1.00 0.00 C ATOM 112 CD2 LEU A 7 -10.089 -6.018 -3.265 1.00 0.00 C ATOM 0 H LEU A 7 -11.806 -1.910 -2.542 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.217 -2.002 -1.458 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.121 -4.060 -1.207 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.253 -3.822 -2.523 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.238 -4.220 -4.118 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.393 -5.555 -3.152 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.466 -3.936 -2.417 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.089 -5.345 -1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.503 -6.688 -3.894 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -10.211 -6.462 -2.277 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.069 -5.861 -3.716 1.00 0.00 H new ATOM 124 N ALA A 8 -9.374 -2.044 -4.733 1.00 0.00 N ATOM 125 CA ALA A 8 -8.599 -1.859 -5.957 1.00 0.00 C ATOM 126 C ALA A 8 -7.957 -0.483 -5.980 1.00 0.00 C ATOM 127 O ALA A 8 -6.743 -0.343 -6.145 1.00 0.00 O ATOM 128 CB ALA A 8 -9.513 -1.998 -7.173 1.00 0.00 C ATOM 0 H ALA A 8 -10.379 -2.139 -4.881 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.819 -2.620 -5.987 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.930 -1.859 -8.084 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.963 -2.991 -7.178 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -10.298 -1.244 -7.126 1.00 0.00 H new ATOM 134 N LEU A 9 -8.799 0.518 -5.826 1.00 0.00 N ATOM 135 CA LEU A 9 -8.364 1.914 -5.830 1.00 0.00 C ATOM 136 C LEU A 9 -7.416 2.207 -4.678 1.00 0.00 C ATOM 137 O LEU A 9 -6.275 2.620 -4.873 1.00 0.00 O ATOM 138 CB LEU A 9 -9.584 2.839 -5.705 1.00 0.00 C ATOM 139 CG LEU A 9 -9.947 3.414 -7.072 1.00 0.00 C ATOM 140 CD1 LEU A 9 -8.748 4.176 -7.640 1.00 0.00 C ATOM 141 CD2 LEU A 9 -10.328 2.275 -8.014 1.00 0.00 C ATOM 0 H LEU A 9 -9.803 0.395 -5.694 1.00 0.00 H new ATOM 0 HA LEU A 9 -7.841 2.092 -6.770 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -10.430 2.285 -5.298 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -9.367 3.648 -5.007 1.00 0.00 H new ATOM 0 HG LEU A 9 -10.791 4.097 -6.970 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.007 4.587 -8.616 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.480 4.988 -6.964 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -7.902 3.497 -7.745 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.588 2.682 -8.991 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.485 1.592 -8.118 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -11.183 1.736 -7.606 1.00 0.00 H new ATOM 153 N HIS A 10 -7.926 2.024 -3.478 1.00 0.00 N ATOM 154 CA HIS A 10 -7.158 2.294 -2.265 1.00 0.00 C ATOM 155 C HIS A 10 -5.782 1.637 -2.301 1.00 0.00 C ATOM 156 O HIS A 10 -4.759 2.316 -2.409 1.00 0.00 O ATOM 157 CB HIS A 10 -7.925 1.799 -1.036 1.00 0.00 C ATOM 158 CG HIS A 10 -7.149 2.121 0.209 1.00 0.00 C ATOM 159 ND1 HIS A 10 -6.146 1.448 0.862 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 -7.363 3.280 0.939 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 -5.746 2.173 1.979 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 -6.507 3.268 1.976 1.00 0.00 N flip ATOM 0 H HIS A 10 -8.874 1.688 -3.309 1.00 0.00 H new ATOM 0 HA HIS A 10 -7.015 3.373 -2.206 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.908 2.269 -0.995 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -8.088 0.724 -1.106 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -8.085 4.051 0.716 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.983 1.907 2.695 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.447 4.007 2.676 1.00 0.00 H new ATOM 171 N HIS A 11 -5.766 0.320 -2.181 1.00 0.00 N ATOM 172 CA HIS A 11 -4.509 -0.424 -2.167 1.00 0.00 C ATOM 173 C HIS A 11 -3.777 -0.314 -3.503 1.00 0.00 C ATOM 174 O HIS A 11 -3.558 -1.316 -4.192 1.00 0.00 O ATOM 175 CB HIS A 11 -4.768 -1.897 -1.827 1.00 0.00 C ATOM 176 CG HIS A 11 -5.417 -1.990 -0.475 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.706 -2.271 -0.098 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -4.721 -1.753 0.700 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -6.816 -2.199 1.288 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -5.590 -1.887 1.721 1.00 0.00 N flip ATOM 0 H HIS A 11 -6.602 -0.257 -2.092 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.872 0.015 -1.399 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.410 -2.349 -2.583 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.831 -2.453 -1.832 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.673 -1.506 0.782 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.701 -2.360 1.885 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -5.343 -1.765 2.703 1.00 0.00 H new ATOM 189 N LEU A 12 -3.389 0.909 -3.847 1.00 0.00 N ATOM 190 CA LEU A 12 -2.654 1.163 -5.081 1.00 0.00 C ATOM 191 C LEU A 12 -1.165 1.167 -4.784 1.00 0.00 C ATOM 192 O LEU A 12 -0.407 0.336 -5.291 1.00 0.00 O ATOM 193 CB LEU A 12 -3.062 2.516 -5.680 1.00 0.00 C ATOM 194 CG LEU A 12 -3.994 2.292 -6.877 1.00 0.00 C ATOM 195 CD1 LEU A 12 -4.614 3.624 -7.294 1.00 0.00 C ATOM 196 CD2 LEU A 12 -3.194 1.726 -8.052 1.00 0.00 C ATOM 0 H LEU A 12 -3.572 1.742 -3.287 1.00 0.00 H new ATOM 0 HA LEU A 12 -2.887 0.378 -5.801 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -3.563 3.122 -4.925 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -2.176 3.067 -5.995 1.00 0.00 H new ATOM 0 HG LEU A 12 -4.779 1.590 -6.595 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -5.277 3.466 -8.145 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -5.184 4.036 -6.462 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.824 4.321 -7.574 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.858 1.568 -8.902 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.410 2.430 -8.331 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.743 0.777 -7.762 1.00 0.00 H new ATOM 208 N ALA A 13 -0.761 2.093 -3.930 1.00 0.00 N ATOM 209 CA ALA A 13 0.634 2.199 -3.521 1.00 0.00 C ATOM 210 C ALA A 13 0.805 1.527 -2.176 1.00 0.00 C ATOM 211 O ALA A 13 -0.068 1.636 -1.314 1.00 0.00 O ATOM 212 CB ALA A 13 1.060 3.659 -3.403 1.00 0.00 C ATOM 0 H ALA A 13 -1.379 2.784 -3.505 1.00 0.00 H new ATOM 0 HA ALA A 13 1.255 1.715 -4.275 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.105 3.710 -3.097 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.941 4.152 -4.368 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.439 4.160 -2.660 1.00 0.00 H new ATOM 218 N HIS A 14 1.925 0.840 -1.997 1.00 0.00 N ATOM 219 CA HIS A 14 2.200 0.143 -0.736 1.00 0.00 C ATOM 220 C HIS A 14 3.363 -0.816 -0.876 1.00 0.00 C ATOM 221 O HIS A 14 4.198 -0.919 0.010 1.00 0.00 O ATOM 222 CB HIS A 14 0.975 -0.661 -0.297 1.00 0.00 C ATOM 223 CG HIS A 14 0.571 -0.261 1.093 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.394 -1.194 2.100 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.301 0.963 1.658 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.025 -0.528 3.212 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.047 0.792 2.998 1.00 0.00 N ATOM 0 H HIS A 14 2.657 0.747 -2.701 1.00 0.00 H new ATOM 0 HA HIS A 14 2.445 0.904 0.005 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.150 -0.489 -0.988 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.199 -1.727 -0.327 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.351 1.911 1.143 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.187 -1.001 4.160 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.301 1.516 3.670 1.00 0.00 H new ATOM 236 N LEU A 15 3.393 -1.530 -1.979 1.00 0.00 N ATOM 237 CA LEU A 15 4.448 -2.505 -2.219 1.00 0.00 C ATOM 238 C LEU A 15 5.770 -1.803 -2.461 1.00 0.00 C ATOM 239 O LEU A 15 6.840 -2.386 -2.309 1.00 0.00 O ATOM 240 CB LEU A 15 4.104 -3.357 -3.440 1.00 0.00 C ATOM 241 CG LEU A 15 2.639 -3.813 -3.365 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.738 -2.793 -4.065 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.486 -5.172 -4.056 1.00 0.00 C ATOM 0 H LEU A 15 2.703 -1.458 -2.727 1.00 0.00 H new ATOM 0 HA LEU A 15 4.534 -3.142 -1.339 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.269 -2.784 -4.352 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.762 -4.225 -3.486 1.00 0.00 H new ATOM 0 HG LEU A 15 2.349 -3.897 -2.318 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.701 -3.124 -4.007 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.838 -1.824 -3.576 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.033 -2.704 -5.111 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.446 -5.493 -4.001 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.784 -5.085 -5.101 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.119 -5.907 -3.558 1.00 0.00 H new ATOM 255 N ALA A 16 5.673 -0.552 -2.867 1.00 0.00 N ATOM 256 CA ALA A 16 6.849 0.242 -3.170 1.00 0.00 C ATOM 257 C ALA A 16 7.676 0.537 -1.925 1.00 0.00 C ATOM 258 O ALA A 16 8.823 0.115 -1.819 1.00 0.00 O ATOM 259 CB ALA A 16 6.420 1.558 -3.823 1.00 0.00 C ATOM 0 H ALA A 16 4.788 -0.061 -2.995 1.00 0.00 H new ATOM 0 HA ALA A 16 7.473 -0.335 -3.853 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.303 2.156 -4.051 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.877 1.347 -4.744 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.775 2.110 -3.139 1.00 0.00 H new ATOM 265 N LEU A 17 7.080 1.276 -1.003 1.00 0.00 N ATOM 266 CA LEU A 17 7.752 1.674 0.237 1.00 0.00 C ATOM 267 C LEU A 17 8.715 0.602 0.701 1.00 0.00 C ATOM 268 O LEU A 17 9.889 0.866 0.982 1.00 0.00 O ATOM 269 CB LEU A 17 6.734 1.945 1.359 1.00 0.00 C ATOM 270 CG LEU A 17 5.297 1.783 0.847 1.00 0.00 C ATOM 271 CD1 LEU A 17 4.350 1.595 2.033 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.871 3.024 0.052 1.00 0.00 C ATOM 0 H LEU A 17 6.123 1.618 -1.086 1.00 0.00 H new ATOM 0 HA LEU A 17 8.303 2.589 0.021 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.909 1.258 2.187 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.874 2.954 1.747 1.00 0.00 H new ATOM 0 HG LEU A 17 5.253 0.910 0.195 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.329 1.480 1.669 1.00 0.00 H new ATOM 0 HD12 LEU A 17 4.639 0.704 2.591 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.406 2.466 2.685 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.849 2.894 -0.305 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.922 3.903 0.695 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.538 3.158 -0.799 1.00 0.00 H new ATOM 284 N HIS A 18 8.203 -0.600 0.777 1.00 0.00 N ATOM 285 CA HIS A 18 9.014 -1.734 1.217 1.00 0.00 C ATOM 286 C HIS A 18 10.172 -1.960 0.273 1.00 0.00 C ATOM 287 O HIS A 18 11.343 -1.908 0.661 1.00 0.00 O ATOM 288 CB HIS A 18 8.193 -3.015 1.247 1.00 0.00 C ATOM 289 CG HIS A 18 6.924 -2.799 2.005 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.658 -2.554 1.569 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.857 -2.811 3.389 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.802 -2.408 2.655 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.578 -2.575 3.730 1.00 0.00 N flip ATOM 0 H HIS A 18 7.237 -0.830 0.544 1.00 0.00 H new ATOM 0 HA HIS A 18 9.376 -1.496 2.217 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.967 -3.334 0.230 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.770 -3.814 1.711 1.00 0.00 H new ATOM 0 HD1 HIS A 18 5.379 -2.487 0.590 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.680 -2.979 4.068 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.742 -2.204 2.634 1.00 0.00 H new ATOM 302 N LEU A 19 9.818 -2.227 -0.965 1.00 0.00 N ATOM 303 CA LEU A 19 10.793 -2.485 -2.005 1.00 0.00 C ATOM 304 C LEU A 19 11.767 -1.331 -2.072 1.00 0.00 C ATOM 305 O LEU A 19 12.970 -1.509 -2.267 1.00 0.00 O ATOM 306 CB LEU A 19 10.038 -2.687 -3.333 1.00 0.00 C ATOM 307 CG LEU A 19 10.313 -1.551 -4.336 1.00 0.00 C ATOM 308 CD1 LEU A 19 11.722 -1.700 -4.925 1.00 0.00 C ATOM 309 CD2 LEU A 19 9.284 -1.622 -5.473 1.00 0.00 C ATOM 0 H LEU A 19 8.849 -2.272 -1.280 1.00 0.00 H new ATOM 0 HA LEU A 19 11.370 -3.386 -1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 19 10.332 -3.639 -3.775 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.968 -2.744 -3.136 1.00 0.00 H new ATOM 0 HG LEU A 19 10.238 -0.593 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.908 -0.892 -5.633 1.00 0.00 H new ATOM 0 HD12 LEU A 19 12.458 -1.655 -4.123 1.00 0.00 H new ATOM 0 HD13 LEU A 19 11.802 -2.658 -5.438 1.00 0.00 H new ATOM 0 HD21 LEU A 19 9.474 -0.820 -6.186 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.366 -2.584 -5.979 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.280 -1.512 -5.063 1.00 0.00 H new ATOM 321 N ALA A 20 11.223 -0.151 -1.879 1.00 0.00 N ATOM 322 CA ALA A 20 12.020 1.069 -1.894 1.00 0.00 C ATOM 323 C ALA A 20 13.032 1.022 -0.771 1.00 0.00 C ATOM 324 O ALA A 20 14.238 1.151 -0.993 1.00 0.00 O ATOM 325 CB ALA A 20 11.116 2.294 -1.730 1.00 0.00 C ATOM 0 H ALA A 20 10.228 -0.003 -1.709 1.00 0.00 H new ATOM 0 HA ALA A 20 12.540 1.145 -2.849 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.724 3.199 -1.743 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.397 2.328 -2.549 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.583 2.228 -0.782 1.00 0.00 H new ATOM 331 N LEU A 21 12.529 0.816 0.433 1.00 0.00 N ATOM 332 CA LEU A 21 13.384 0.723 1.604 1.00 0.00 C ATOM 333 C LEU A 21 14.409 -0.374 1.386 1.00 0.00 C ATOM 334 O LEU A 21 15.607 -0.175 1.571 1.00 0.00 O ATOM 335 CB LEU A 21 12.545 0.393 2.840 1.00 0.00 C ATOM 336 CG LEU A 21 11.854 1.657 3.342 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.579 1.272 4.091 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.797 2.396 4.294 1.00 0.00 C ATOM 0 H LEU A 21 11.533 0.710 0.626 1.00 0.00 H new ATOM 0 HA LEU A 21 13.887 1.677 1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.803 -0.367 2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.180 -0.022 3.623 1.00 0.00 H new ATOM 0 HG LEU A 21 11.601 2.300 2.499 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.083 2.173 4.451 1.00 0.00 H new ATOM 0 HD12 LEU A 21 9.911 0.733 3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.833 0.634 4.938 1.00 0.00 H new ATOM 0 HD21 LEU A 21 12.311 3.301 4.658 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.041 1.751 5.138 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.712 2.663 3.765 1.00 0.00 H new ATOM 350 N ALA A 22 13.909 -1.532 0.989 1.00 0.00 N ATOM 351 CA ALA A 22 14.762 -2.689 0.736 1.00 0.00 C ATOM 352 C ALA A 22 15.859 -2.346 -0.261 1.00 0.00 C ATOM 353 O ALA A 22 17.020 -2.717 -0.079 1.00 0.00 O ATOM 354 CB ALA A 22 13.930 -3.850 0.189 1.00 0.00 C ATOM 0 H ALA A 22 12.915 -1.700 0.834 1.00 0.00 H new ATOM 0 HA ALA A 22 15.221 -2.981 1.681 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.578 -4.707 0.004 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.165 -4.123 0.916 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.453 -3.548 -0.744 1.00 0.00 H new ATOM 360 N LEU A 23 15.481 -1.640 -1.315 1.00 0.00 N ATOM 361 CA LEU A 23 16.438 -1.247 -2.348 1.00 0.00 C ATOM 362 C LEU A 23 17.379 -0.174 -1.825 1.00 0.00 C ATOM 363 O LEU A 23 18.601 -0.332 -1.852 1.00 0.00 O ATOM 364 CB LEU A 23 15.704 -0.719 -3.588 1.00 0.00 C ATOM 365 CG LEU A 23 16.310 -1.341 -4.851 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.333 -1.181 -6.016 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.623 -0.637 -5.200 1.00 0.00 C ATOM 0 H LEU A 23 14.525 -1.327 -1.481 1.00 0.00 H new ATOM 0 HA LEU A 23 17.018 -2.128 -2.622 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.643 -0.961 -3.525 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.781 0.367 -3.633 1.00 0.00 H new ATOM 0 HG LEU A 23 16.502 -2.399 -4.670 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.763 -1.623 -6.915 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.396 -1.684 -5.777 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.142 -0.122 -6.188 1.00 0.00 H new ATOM 0 HD21 LEU A 23 18.048 -1.084 -6.099 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.432 0.422 -5.377 1.00 0.00 H new ATOM 0 HD23 LEU A 23 18.325 -0.746 -4.373 1.00 0.00 H new ATOM 379 N LYS A 24 16.802 0.915 -1.345 1.00 0.00 N ATOM 380 CA LYS A 24 17.601 2.016 -0.817 1.00 0.00 C ATOM 381 C LYS A 24 18.434 1.542 0.363 1.00 0.00 C ATOM 382 O LYS A 24 19.570 1.980 0.550 1.00 0.00 O ATOM 383 CB LYS A 24 16.700 3.162 -0.368 1.00 0.00 C ATOM 384 CG LYS A 24 15.904 3.690 -1.565 1.00 0.00 C ATOM 385 CD LYS A 24 14.993 4.842 -1.122 1.00 0.00 C ATOM 386 CE LYS A 24 14.096 4.398 0.042 1.00 0.00 C ATOM 387 NZ LYS A 24 14.596 4.991 1.307 1.00 0.00 N ATOM 0 H LYS A 24 15.793 1.063 -1.308 1.00 0.00 H new ATOM 0 HA LYS A 24 18.261 2.368 -1.610 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.019 2.819 0.411 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.301 3.963 0.064 1.00 0.00 H new ATOM 0 HG2 LYS A 24 16.586 4.033 -2.343 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.306 2.888 -1.997 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.598 5.696 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 24 14.377 5.170 -1.960 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.068 4.712 -0.137 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.089 3.311 0.116 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.228 4.449 2.114 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.636 4.963 1.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.276 5.978 1.378 1.00 0.00 H new ATOM 401 N LYS A 25 17.857 0.655 1.160 1.00 0.00 N ATOM 402 CA LYS A 25 18.547 0.126 2.333 1.00 0.00 C ATOM 403 C LYS A 25 18.972 1.266 3.249 1.00 0.00 C ATOM 404 O LYS A 25 18.453 2.383 3.154 1.00 0.00 O ATOM 405 CB LYS A 25 19.783 -0.683 1.905 1.00 0.00 C ATOM 406 CG LYS A 25 20.008 -1.855 2.872 1.00 0.00 C ATOM 407 CD LYS A 25 19.160 -3.056 2.438 1.00 0.00 C ATOM 408 CE LYS A 25 19.737 -4.342 3.044 1.00 0.00 C ATOM 409 NZ LYS A 25 21.145 -4.518 2.590 1.00 0.00 N ATOM 0 H LYS A 25 16.917 0.286 1.019 1.00 0.00 H new ATOM 0 HA LYS A 25 17.863 -0.530 2.871 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.648 -1.059 0.891 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.662 -0.039 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 25 21.063 -2.129 2.886 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.742 -1.558 3.886 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.128 -2.921 2.762 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.146 -3.129 1.351 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.698 -4.293 4.132 1.00 0.00 H new ATOM 0 HE3 LYS A 25 19.137 -5.200 2.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.365 -5.532 2.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.266 -4.078 1.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 21.788 -4.066 3.271 1.00 0.00 H new ATOM 423 N ALA A 26 19.921 0.986 4.130 1.00 0.00 N ATOM 424 CA ALA A 26 20.420 1.990 5.055 1.00 0.00 C ATOM 425 C ALA A 26 21.884 1.713 5.376 1.00 0.00 C ATOM 426 O ALA A 26 22.433 2.404 6.210 1.00 0.00 O ATOM 427 CB ALA A 26 19.591 1.974 6.340 1.00 0.00 C ATOM 428 OXT ALA A 26 22.431 0.801 4.793 1.00 0.00 O ATOM 0 H ALA A 26 20.361 0.070 4.223 1.00 0.00 H new ATOM 0 HA ALA A 26 20.336 2.974 4.593 1.00 0.00 H new ATOM 0 HB1 ALA A 26 19.971 2.729 7.028 1.00 0.00 H new ATOM 0 HB2 ALA A 26 18.549 2.190 6.104 1.00 0.00 H new ATOM 0 HB3 ALA A 26 19.661 0.991 6.806 1.00 0.00 H new TER 434 ALA A 26