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 Single : A 1 LYS N :NH3+ 160:sc= -0.197 (180deg=-0.759) USER MOD Single : A 1 LYS NZ :NH3+ 168:sc= -0.529 (180deg=-1.3) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.153 (180deg=-0.921) USER MOD Single : A 10 HIS : no HD1:sc= -0.145 X(o=-0.14,f=-0.62) USER MOD Single : A 11 HIS : no HE2:sc= -3.81! C(o=-3.8!,f=-6.4!) USER MOD Single : A 14 HIS : no HD1:sc= 0 X(o=0,f=-0.075) USER MOD Single : A 18 HIS : no HD1:sc= -5.95! C(o=-6!,f=-8.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ -161:sc= -0.149 (180deg=-0.919) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -1.666 18.529 -6.965 1.00 0.00 N ATOM 2 CA LYS A 1 -2.987 18.805 -6.342 1.00 0.00 C ATOM 3 C LYS A 1 -3.848 17.551 -6.440 1.00 0.00 C ATOM 4 O LYS A 1 -3.884 16.896 -7.485 1.00 0.00 O ATOM 5 CB LYS A 1 -3.668 19.971 -7.074 1.00 0.00 C ATOM 6 CG LYS A 1 -3.433 19.857 -8.585 1.00 0.00 C ATOM 7 CD LYS A 1 -4.215 20.959 -9.308 1.00 0.00 C ATOM 8 CE LYS A 1 -4.183 20.724 -10.824 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.082 19.268 -11.115 1.00 0.00 N ATOM 0 H1 LYS A 1 -1.204 19.427 -7.213 1.00 0.00 H new ATOM 0 H2 LYS A 1 -1.068 18.006 -6.294 1.00 0.00 H new ATOM 0 H3 LYS A 1 -1.800 17.960 -7.825 1.00 0.00 H new ATOM 0 HA LYS A 1 -2.857 19.077 -5.295 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.737 19.967 -6.864 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -3.275 20.919 -6.708 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -2.369 19.946 -8.806 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.752 18.877 -8.941 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -5.247 20.973 -8.957 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -3.785 21.933 -9.074 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.084 21.132 -11.282 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.335 21.250 -11.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.264 19.102 -12.125 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -3.127 18.932 -10.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.784 18.751 -10.547 1.00 0.00 H new ATOM 25 N LYS A 2 -4.533 17.211 -5.349 1.00 0.00 N ATOM 26 CA LYS A 2 -5.387 16.020 -5.327 1.00 0.00 C ATOM 27 C LYS A 2 -4.609 14.806 -5.838 1.00 0.00 C ATOM 28 O LYS A 2 -5.197 13.833 -6.320 1.00 0.00 O ATOM 29 CB LYS A 2 -6.628 16.235 -6.209 1.00 0.00 C ATOM 30 CG LYS A 2 -7.405 17.465 -5.736 1.00 0.00 C ATOM 31 CD LYS A 2 -8.575 17.023 -4.854 1.00 0.00 C ATOM 32 CE LYS A 2 -9.095 18.213 -4.038 1.00 0.00 C ATOM 33 NZ LYS A 2 -8.926 19.473 -4.821 1.00 0.00 N ATOM 0 H LYS A 2 -4.515 17.737 -4.475 1.00 0.00 H new ATOM 0 HA LYS A 2 -5.704 15.843 -4.299 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.327 16.364 -7.249 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -7.268 15.354 -6.170 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.747 18.131 -5.178 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -7.775 18.027 -6.594 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -9.376 16.618 -5.473 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.255 16.224 -4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -10.146 18.065 -3.791 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -8.553 18.284 -3.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.484 20.233 -4.381 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -7.922 19.743 -4.832 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -9.255 19.323 -5.796 1.00 0.00 H new ATOM 47 N ALA A 3 -3.285 14.874 -5.737 1.00 0.00 N ATOM 48 CA ALA A 3 -2.434 13.790 -6.199 1.00 0.00 C ATOM 49 C ALA A 3 -1.582 13.245 -5.056 1.00 0.00 C ATOM 50 O ALA A 3 -0.367 13.095 -5.186 1.00 0.00 O ATOM 51 CB ALA A 3 -1.532 14.277 -7.334 1.00 0.00 C ATOM 0 H ALA A 3 -2.782 15.668 -5.340 1.00 0.00 H new ATOM 0 HA ALA A 3 -3.073 12.987 -6.568 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -0.899 13.457 -7.673 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -2.147 14.627 -8.163 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.906 15.095 -6.976 1.00 0.00 H new ATOM 57 N LEU A 4 -2.232 12.934 -3.939 1.00 0.00 N ATOM 58 CA LEU A 4 -1.538 12.379 -2.786 1.00 0.00 C ATOM 59 C LEU A 4 -2.026 10.959 -2.567 1.00 0.00 C ATOM 60 O LEU A 4 -1.481 10.008 -3.126 1.00 0.00 O ATOM 61 CB LEU A 4 -1.807 13.230 -1.537 1.00 0.00 C ATOM 62 CG LEU A 4 -1.116 14.591 -1.683 1.00 0.00 C ATOM 63 CD1 LEU A 4 -2.156 15.682 -1.937 1.00 0.00 C ATOM 64 CD2 LEU A 4 -0.352 14.924 -0.401 1.00 0.00 C ATOM 0 H LEU A 4 -3.236 13.057 -3.809 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.463 12.379 -2.969 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.880 13.368 -1.403 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.438 12.717 -0.649 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.424 14.543 -2.524 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -1.656 16.645 -2.039 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.702 15.458 -2.853 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.853 15.722 -1.100 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.137 15.892 -0.510 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.047 14.961 0.438 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.400 14.157 -0.216 1.00 0.00 H new ATOM 76 N LEU A 5 -3.087 10.822 -1.790 1.00 0.00 N ATOM 77 CA LEU A 5 -3.662 9.504 -1.545 1.00 0.00 C ATOM 78 C LEU A 5 -4.136 8.943 -2.867 1.00 0.00 C ATOM 79 O LEU A 5 -3.879 7.790 -3.208 1.00 0.00 O ATOM 80 CB LEU A 5 -4.837 9.594 -0.564 1.00 0.00 C ATOM 81 CG LEU A 5 -4.389 10.257 0.748 1.00 0.00 C ATOM 82 CD1 LEU A 5 -2.941 9.888 1.064 1.00 0.00 C ATOM 83 CD2 LEU A 5 -4.508 11.779 0.630 1.00 0.00 C ATOM 0 H LEU A 5 -3.564 11.593 -1.323 1.00 0.00 H new ATOM 0 HA LEU A 5 -2.908 8.853 -1.102 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.649 10.168 -1.011 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -5.227 8.597 -0.360 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.032 9.900 1.552 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.639 10.365 1.996 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -2.855 8.806 1.166 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.294 10.229 0.256 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -4.189 12.242 1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -3.876 12.131 -0.185 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.545 12.048 0.427 1.00 0.00 H new ATOM 95 N ALA A 6 -4.816 9.797 -3.614 1.00 0.00 N ATOM 96 CA ALA A 6 -5.325 9.428 -4.928 1.00 0.00 C ATOM 97 C ALA A 6 -4.179 8.927 -5.798 1.00 0.00 C ATOM 98 O ALA A 6 -4.353 8.021 -6.615 1.00 0.00 O ATOM 99 CB ALA A 6 -5.993 10.634 -5.600 1.00 0.00 C ATOM 0 H ALA A 6 -5.030 10.754 -3.333 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.066 8.637 -4.809 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -6.368 10.342 -6.581 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -6.822 10.981 -4.983 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -5.264 11.437 -5.714 1.00 0.00 H new ATOM 105 N LEU A 7 -3.006 9.512 -5.597 1.00 0.00 N ATOM 106 CA LEU A 7 -1.827 9.109 -6.347 1.00 0.00 C ATOM 107 C LEU A 7 -1.515 7.667 -6.002 1.00 0.00 C ATOM 108 O LEU A 7 -1.537 6.781 -6.855 1.00 0.00 O ATOM 109 CB LEU A 7 -0.624 10.000 -5.991 1.00 0.00 C ATOM 110 CG LEU A 7 -0.045 10.666 -7.247 1.00 0.00 C ATOM 111 CD1 LEU A 7 1.385 11.122 -6.950 1.00 0.00 C ATOM 112 CD2 LEU A 7 -0.029 9.665 -8.409 1.00 0.00 C ATOM 0 H LEU A 7 -2.847 10.263 -4.925 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.021 9.214 -7.415 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -0.931 10.765 -5.278 1.00 0.00 H new ATOM 0 HB3 LEU A 7 0.146 9.401 -5.504 1.00 0.00 H new ATOM 0 HG LEU A 7 -0.661 11.522 -7.523 1.00 0.00 H new ATOM 0 HD11 LEU A 7 1.807 11.597 -7.836 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.376 11.835 -6.126 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.993 10.259 -6.677 1.00 0.00 H new ATOM 0 HD21 LEU A 7 0.383 10.145 -9.297 1.00 0.00 H new ATOM 0 HD22 LEU A 7 0.587 8.807 -8.141 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.046 9.331 -8.616 1.00 0.00 H new ATOM 124 N ALA A 8 -1.263 7.447 -4.727 1.00 0.00 N ATOM 125 CA ALA A 8 -0.990 6.105 -4.228 1.00 0.00 C ATOM 126 C ALA A 8 -2.052 5.168 -4.764 1.00 0.00 C ATOM 127 O ALA A 8 -1.761 4.142 -5.371 1.00 0.00 O ATOM 128 CB ALA A 8 -1.034 6.096 -2.702 1.00 0.00 C ATOM 0 H ALA A 8 -1.241 8.177 -4.015 1.00 0.00 H new ATOM 0 HA ALA A 8 -0.000 5.786 -4.555 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -0.829 5.089 -2.338 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.283 6.783 -2.312 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -2.022 6.410 -2.365 1.00 0.00 H new ATOM 134 N LEU A 9 -3.288 5.563 -4.529 1.00 0.00 N ATOM 135 CA LEU A 9 -4.448 4.805 -4.983 1.00 0.00 C ATOM 136 C LEU A 9 -4.289 4.417 -6.447 1.00 0.00 C ATOM 137 O LEU A 9 -4.466 3.256 -6.821 1.00 0.00 O ATOM 138 CB LEU A 9 -5.703 5.666 -4.824 1.00 0.00 C ATOM 139 CG LEU A 9 -6.920 4.794 -4.484 1.00 0.00 C ATOM 140 CD1 LEU A 9 -8.194 5.591 -4.742 1.00 0.00 C ATOM 141 CD2 LEU A 9 -6.946 3.532 -5.355 1.00 0.00 C ATOM 0 H LEU A 9 -3.521 6.415 -4.020 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.535 3.898 -4.385 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.547 6.404 -4.037 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -5.891 6.218 -5.745 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.855 4.501 -3.436 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.062 4.977 -4.502 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.197 6.484 -4.117 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.234 5.883 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.817 2.929 -5.097 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.000 3.816 -6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -6.039 2.952 -5.182 1.00 0.00 H new ATOM 153 N HIS A 10 -3.971 5.409 -7.267 1.00 0.00 N ATOM 154 CA HIS A 10 -3.795 5.193 -8.702 1.00 0.00 C ATOM 155 C HIS A 10 -2.961 3.943 -8.959 1.00 0.00 C ATOM 156 O HIS A 10 -3.424 3.001 -9.604 1.00 0.00 O ATOM 157 CB HIS A 10 -3.120 6.415 -9.350 1.00 0.00 C ATOM 158 CG HIS A 10 -2.828 6.132 -10.795 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.639 5.321 -11.571 1.00 0.00 N ATOM 160 CD2 HIS A 10 -1.820 6.558 -11.622 1.00 0.00 C ATOM 161 CE1 HIS A 10 -3.111 5.284 -12.807 1.00 0.00 C ATOM 162 NE2 HIS A 10 -2.000 6.020 -12.894 1.00 0.00 N ATOM 0 H HIS A 10 -3.829 6.373 -6.966 1.00 0.00 H new ATOM 0 HA HIS A 10 -4.780 5.054 -9.148 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -3.769 7.287 -9.265 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -2.196 6.653 -8.823 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -1.010 7.211 -11.331 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -3.534 4.727 -13.630 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -1.411 6.158 -13.715 1.00 0.00 H new ATOM 171 N HIS A 11 -1.740 3.939 -8.449 1.00 0.00 N ATOM 172 CA HIS A 11 -0.852 2.787 -8.628 1.00 0.00 C ATOM 173 C HIS A 11 -1.194 1.710 -7.607 1.00 0.00 C ATOM 174 O HIS A 11 -2.095 1.883 -6.784 1.00 0.00 O ATOM 175 CB HIS A 11 0.629 3.170 -8.446 1.00 0.00 C ATOM 176 CG HIS A 11 0.863 4.620 -8.763 1.00 0.00 C ATOM 177 ND1 HIS A 11 1.152 5.058 -10.045 1.00 0.00 N ATOM 178 CD2 HIS A 11 0.901 5.737 -7.968 1.00 0.00 C ATOM 179 CE1 HIS A 11 1.357 6.385 -9.983 1.00 0.00 C ATOM 180 NE2 HIS A 11 1.217 6.851 -8.739 1.00 0.00 N ATOM 0 H HIS A 11 -1.339 4.708 -7.913 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.998 2.421 -9.644 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.936 2.966 -7.420 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.249 2.550 -9.093 1.00 0.00 H new ATOM 0 HD1 HIS A 11 1.200 4.479 -10.883 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.714 5.750 -6.904 1.00 0.00 H new ATOM 0 HE1 HIS A 11 1.605 7.000 -10.836 1.00 0.00 H new ATOM 189 N LEU A 12 -0.450 0.613 -7.636 1.00 0.00 N ATOM 190 CA LEU A 12 -0.669 -0.458 -6.677 1.00 0.00 C ATOM 191 C LEU A 12 -0.289 0.050 -5.295 1.00 0.00 C ATOM 192 O LEU A 12 -1.050 -0.073 -4.335 1.00 0.00 O ATOM 193 CB LEU A 12 0.178 -1.682 -7.041 1.00 0.00 C ATOM 194 CG LEU A 12 -0.059 -2.048 -8.514 1.00 0.00 C ATOM 195 CD1 LEU A 12 1.084 -1.519 -9.386 1.00 0.00 C ATOM 196 CD2 LEU A 12 -0.142 -3.568 -8.656 1.00 0.00 C ATOM 0 H LEU A 12 0.301 0.443 -8.305 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.717 -0.757 -6.690 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.234 -1.470 -6.873 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.084 -2.523 -6.399 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.994 -1.594 -8.842 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.901 -1.786 -10.427 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.139 -0.434 -9.294 1.00 0.00 H new ATOM 0 HD13 LEU A 12 2.026 -1.959 -9.058 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.310 -3.827 -9.701 1.00 0.00 H new ATOM 0 HD22 LEU A 12 0.792 -4.017 -8.317 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.967 -3.945 -8.051 1.00 0.00 H new ATOM 208 N ALA A 13 0.889 0.654 -5.233 1.00 0.00 N ATOM 209 CA ALA A 13 1.409 1.232 -3.996 1.00 0.00 C ATOM 210 C ALA A 13 1.533 0.183 -2.900 1.00 0.00 C ATOM 211 O ALA A 13 1.134 -0.971 -3.074 1.00 0.00 O ATOM 212 CB ALA A 13 0.500 2.368 -3.519 1.00 0.00 C ATOM 0 H ALA A 13 1.512 0.759 -6.034 1.00 0.00 H new ATOM 0 HA ALA A 13 2.403 1.625 -4.208 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.899 2.790 -2.596 1.00 0.00 H new ATOM 0 HB2 ALA A 13 0.455 3.144 -4.283 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -0.502 1.980 -3.337 1.00 0.00 H new ATOM 218 N HIS A 14 2.113 0.601 -1.781 1.00 0.00 N ATOM 219 CA HIS A 14 2.336 -0.269 -0.628 1.00 0.00 C ATOM 220 C HIS A 14 3.367 -1.325 -0.963 1.00 0.00 C ATOM 221 O HIS A 14 4.148 -1.759 -0.112 1.00 0.00 O ATOM 222 CB HIS A 14 1.025 -0.931 -0.193 1.00 0.00 C ATOM 223 CG HIS A 14 0.332 -0.046 0.808 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.792 0.101 2.109 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.767 0.772 0.707 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.020 0.976 2.730 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.986 1.417 1.920 1.00 0.00 N ATOM 0 H HIS A 14 2.444 1.556 -1.645 1.00 0.00 H new ATOM 0 HA HIS A 14 2.708 0.338 0.197 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.382 -1.095 -1.058 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.225 -1.909 0.245 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.370 0.896 -0.180 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.095 1.284 3.759 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.725 2.083 2.143 1.00 0.00 H new ATOM 236 N LEU A 15 3.363 -1.721 -2.212 1.00 0.00 N ATOM 237 CA LEU A 15 4.289 -2.728 -2.702 1.00 0.00 C ATOM 238 C LEU A 15 5.644 -2.107 -2.983 1.00 0.00 C ATOM 239 O LEU A 15 6.613 -2.814 -3.253 1.00 0.00 O ATOM 240 CB LEU A 15 3.746 -3.339 -3.994 1.00 0.00 C ATOM 241 CG LEU A 15 4.065 -4.837 -4.043 1.00 0.00 C ATOM 242 CD1 LEU A 15 2.861 -5.601 -4.595 1.00 0.00 C ATOM 243 CD2 LEU A 15 5.280 -5.083 -4.947 1.00 0.00 C ATOM 0 H LEU A 15 2.723 -1.360 -2.920 1.00 0.00 H new ATOM 0 HA LEU A 15 4.398 -3.500 -1.940 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.668 -3.187 -4.053 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.186 -2.837 -4.856 1.00 0.00 H new ATOM 0 HG LEU A 15 4.289 -5.186 -3.035 1.00 0.00 H new ATOM 0 HD11 LEU A 15 3.090 -6.666 -4.629 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.998 -5.436 -3.950 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.635 -5.246 -5.601 1.00 0.00 H new ATOM 0 HD21 LEU A 15 5.501 -6.150 -4.977 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.061 -4.729 -5.955 1.00 0.00 H new ATOM 0 HD23 LEU A 15 6.142 -4.545 -4.552 1.00 0.00 H new ATOM 255 N ALA A 16 5.696 -0.788 -2.951 1.00 0.00 N ATOM 256 CA ALA A 16 6.940 -0.084 -3.236 1.00 0.00 C ATOM 257 C ALA A 16 7.590 0.490 -1.980 1.00 0.00 C ATOM 258 O ALA A 16 8.788 0.343 -1.780 1.00 0.00 O ATOM 259 CB ALA A 16 6.670 1.048 -4.230 1.00 0.00 C ATOM 0 H ALA A 16 4.903 -0.185 -2.733 1.00 0.00 H new ATOM 0 HA ALA A 16 7.634 -0.810 -3.660 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.600 1.575 -4.443 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.268 0.633 -5.154 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.949 1.744 -3.802 1.00 0.00 H new ATOM 265 N LEU A 17 6.804 1.168 -1.159 1.00 0.00 N ATOM 266 CA LEU A 17 7.324 1.803 0.056 1.00 0.00 C ATOM 267 C LEU A 17 8.399 0.961 0.719 1.00 0.00 C ATOM 268 O LEU A 17 9.482 1.446 1.054 1.00 0.00 O ATOM 269 CB LEU A 17 6.184 2.088 1.043 1.00 0.00 C ATOM 270 CG LEU A 17 5.641 0.796 1.667 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.418 0.468 2.945 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.170 0.992 2.030 1.00 0.00 C ATOM 0 H LEU A 17 5.803 1.297 -1.306 1.00 0.00 H new ATOM 0 HA LEU A 17 7.782 2.747 -0.240 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.541 2.751 1.831 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.378 2.611 0.528 1.00 0.00 H new ATOM 0 HG LEU A 17 5.750 -0.018 0.951 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.027 -0.451 3.383 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.473 0.336 2.705 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.308 1.285 3.658 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.780 0.076 2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.077 1.810 2.745 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.602 1.230 1.131 1.00 0.00 H new ATOM 284 N HIS A 18 8.084 -0.295 0.895 1.00 0.00 N ATOM 285 CA HIS A 18 9.010 -1.231 1.525 1.00 0.00 C ATOM 286 C HIS A 18 10.150 -1.535 0.580 1.00 0.00 C ATOM 287 O HIS A 18 11.328 -1.479 0.944 1.00 0.00 O ATOM 288 CB HIS A 18 8.266 -2.510 1.880 1.00 0.00 C ATOM 289 CG HIS A 18 7.967 -3.289 0.638 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.559 -4.508 0.365 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.141 -3.021 -0.423 1.00 0.00 C ATOM 292 CE1 HIS A 18 8.091 -4.928 -0.824 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.220 -4.056 -1.348 1.00 0.00 N ATOM 0 H HIS A 18 7.193 -0.705 0.614 1.00 0.00 H new ATOM 0 HA HIS A 18 9.418 -0.789 2.434 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.866 -3.113 2.562 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.339 -2.269 2.400 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.524 -2.141 -0.525 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.382 -5.854 -1.298 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.722 -4.134 -2.235 1.00 0.00 H new ATOM 302 N LEU A 19 9.774 -1.839 -0.641 1.00 0.00 N ATOM 303 CA LEU A 19 10.743 -2.137 -1.672 1.00 0.00 C ATOM 304 C LEU A 19 11.680 -0.958 -1.802 1.00 0.00 C ATOM 305 O LEU A 19 12.863 -1.107 -2.106 1.00 0.00 O ATOM 306 CB LEU A 19 10.028 -2.391 -3.001 1.00 0.00 C ATOM 307 CG LEU A 19 11.037 -2.852 -4.056 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.525 -4.123 -4.732 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.215 -1.750 -5.104 1.00 0.00 C ATOM 0 H LEU A 19 8.802 -1.887 -0.946 1.00 0.00 H new ATOM 0 HA LEU A 19 11.307 -3.032 -1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.255 -3.148 -2.869 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.529 -1.481 -3.335 1.00 0.00 H new ATOM 0 HG LEU A 19 11.995 -3.058 -3.578 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.244 -4.451 -5.483 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.398 -4.907 -3.985 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.567 -3.920 -5.211 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.933 -2.076 -5.856 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.257 -1.544 -5.582 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.582 -0.844 -4.621 1.00 0.00 H new ATOM 321 N ALA A 20 11.134 0.218 -1.537 1.00 0.00 N ATOM 322 CA ALA A 20 11.914 1.441 -1.598 1.00 0.00 C ATOM 323 C ALA A 20 13.015 1.368 -0.559 1.00 0.00 C ATOM 324 O ALA A 20 14.179 1.674 -0.832 1.00 0.00 O ATOM 325 CB ALA A 20 11.029 2.665 -1.338 1.00 0.00 C ATOM 0 H ALA A 20 10.156 0.350 -1.278 1.00 0.00 H new ATOM 0 HA ALA A 20 12.345 1.543 -2.594 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.635 3.570 -1.389 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.243 2.712 -2.092 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.579 2.585 -0.349 1.00 0.00 H new ATOM 331 N LEU A 21 12.640 0.925 0.627 1.00 0.00 N ATOM 332 CA LEU A 21 13.598 0.767 1.707 1.00 0.00 C ATOM 333 C LEU A 21 14.557 -0.354 1.345 1.00 0.00 C ATOM 334 O LEU A 21 15.776 -0.210 1.450 1.00 0.00 O ATOM 335 CB LEU A 21 12.876 0.427 3.017 1.00 0.00 C ATOM 336 CG LEU A 21 12.560 1.710 3.800 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.971 2.772 2.867 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.547 1.399 4.905 1.00 0.00 C ATOM 0 H LEU A 21 11.682 0.669 0.867 1.00 0.00 H new ATOM 0 HA LEU A 21 14.145 1.699 1.847 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.954 -0.113 2.802 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.498 -0.233 3.622 1.00 0.00 H new ATOM 0 HG LEU A 21 13.484 2.089 4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.752 3.675 3.436 1.00 0.00 H new ATOM 0 HD12 LEU A 21 12.689 3.004 2.080 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.052 2.394 2.419 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.323 2.310 5.460 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.631 1.011 4.460 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.965 0.654 5.583 1.00 0.00 H new ATOM 350 N ALA A 22 13.988 -1.462 0.898 1.00 0.00 N ATOM 351 CA ALA A 22 14.785 -2.617 0.500 1.00 0.00 C ATOM 352 C ALA A 22 15.763 -2.232 -0.597 1.00 0.00 C ATOM 353 O ALA A 22 16.930 -2.634 -0.581 1.00 0.00 O ATOM 354 CB ALA A 22 13.874 -3.740 0.002 1.00 0.00 C ATOM 0 H ALA A 22 12.981 -1.588 0.801 1.00 0.00 H new ATOM 0 HA ALA A 22 15.344 -2.966 1.369 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.480 -4.597 -0.292 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.191 -4.035 0.799 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.300 -3.390 -0.856 1.00 0.00 H new ATOM 360 N LEU A 23 15.281 -1.453 -1.554 1.00 0.00 N ATOM 361 CA LEU A 23 16.122 -1.015 -2.664 1.00 0.00 C ATOM 362 C LEU A 23 17.366 -0.330 -2.128 1.00 0.00 C ATOM 363 O LEU A 23 18.490 -0.673 -2.501 1.00 0.00 O ATOM 364 CB LEU A 23 15.353 -0.046 -3.574 1.00 0.00 C ATOM 365 CG LEU A 23 15.192 -0.665 -4.968 1.00 0.00 C ATOM 366 CD1 LEU A 23 16.571 -0.880 -5.590 1.00 0.00 C ATOM 367 CD2 LEU A 23 14.474 -2.015 -4.860 1.00 0.00 C ATOM 0 H LEU A 23 14.320 -1.112 -1.587 1.00 0.00 H new ATOM 0 HA LEU A 23 16.410 -1.890 -3.247 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.374 0.171 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.886 0.902 -3.646 1.00 0.00 H new ATOM 0 HG LEU A 23 14.604 0.008 -5.592 1.00 0.00 H new ATOM 0 HD11 LEU A 23 16.459 -1.320 -6.581 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.085 0.077 -5.674 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.154 -1.551 -4.959 1.00 0.00 H new ATOM 0 HD21 LEU A 23 14.363 -2.449 -5.854 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.058 -2.689 -4.233 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.489 -1.869 -4.416 1.00 0.00 H new ATOM 379 N LYS A 24 17.155 0.630 -1.244 1.00 0.00 N ATOM 380 CA LYS A 24 18.266 1.361 -0.638 1.00 0.00 C ATOM 381 C LYS A 24 18.984 0.470 0.366 1.00 0.00 C ATOM 382 O LYS A 24 20.193 0.580 0.563 1.00 0.00 O ATOM 383 CB LYS A 24 17.753 2.618 0.080 1.00 0.00 C ATOM 384 CG LYS A 24 16.961 3.489 -0.901 1.00 0.00 C ATOM 385 CD LYS A 24 16.454 4.743 -0.181 1.00 0.00 C ATOM 386 CE LYS A 24 15.212 4.390 0.651 1.00 0.00 C ATOM 387 NZ LYS A 24 14.976 5.429 1.688 1.00 0.00 N ATOM 0 H LYS A 24 16.231 0.924 -0.928 1.00 0.00 H new ATOM 0 HA LYS A 24 18.956 1.657 -1.428 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.121 2.335 0.921 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.591 3.183 0.487 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.592 3.771 -1.744 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.121 2.926 -1.307 1.00 0.00 H new ATOM 0 HD2 LYS A 24 17.235 5.145 0.465 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.210 5.518 -0.907 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.341 4.310 0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.347 3.417 1.124 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.133 5.179 2.244 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 15.802 5.485 2.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 14.827 6.350 1.229 1.00 0.00 H new ATOM 401 N LYS A 25 18.214 -0.398 1.007 1.00 0.00 N ATOM 402 CA LYS A 25 18.747 -1.307 2.015 1.00 0.00 C ATOM 403 C LYS A 25 19.294 -0.510 3.184 1.00 0.00 C ATOM 404 O LYS A 25 20.496 -0.513 3.464 1.00 0.00 O ATOM 405 CB LYS A 25 19.835 -2.214 1.434 1.00 0.00 C ATOM 406 CG LYS A 25 19.470 -3.675 1.713 1.00 0.00 C ATOM 407 CD LYS A 25 19.345 -3.917 3.229 1.00 0.00 C ATOM 408 CE LYS A 25 20.704 -3.728 3.922 1.00 0.00 C ATOM 409 NZ LYS A 25 21.771 -4.379 3.120 1.00 0.00 N ATOM 0 H LYS A 25 17.211 -0.493 0.846 1.00 0.00 H new ATOM 0 HA LYS A 25 17.935 -1.947 2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.929 -2.048 0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.801 -1.976 1.880 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.530 -3.922 1.220 1.00 0.00 H new ATOM 0 HG3 LYS A 25 20.232 -4.333 1.295 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.615 -3.227 3.654 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.975 -4.926 3.412 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.919 -2.666 4.037 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.675 -4.158 4.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 22.608 -4.536 3.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.427 -5.292 2.760 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 22.027 -3.766 2.320 1.00 0.00 H new ATOM 423 N ALA A 26 18.387 0.169 3.859 1.00 0.00 N ATOM 424 CA ALA A 26 18.736 0.987 5.013 1.00 0.00 C ATOM 425 C ALA A 26 17.478 1.422 5.753 1.00 0.00 C ATOM 426 O ALA A 26 16.405 1.280 5.195 1.00 0.00 O ATOM 427 CB ALA A 26 19.521 2.225 4.574 1.00 0.00 C ATOM 428 OXT ALA A 26 17.600 1.886 6.866 1.00 0.00 O ATOM 0 H ALA A 26 17.393 0.172 3.628 1.00 0.00 H new ATOM 0 HA ALA A 26 19.357 0.388 5.679 1.00 0.00 H new ATOM 0 HB1 ALA A 26 19.773 2.825 5.448 1.00 0.00 H new ATOM 0 HB2 ALA A 26 20.436 1.915 4.070 1.00 0.00 H new ATOM 0 HB3 ALA A 26 18.913 2.818 3.891 1.00 0.00 H new TER 434 ALA A 26