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 Single : A 1 LYS N :NH3+ 179:sc= 0 (180deg=-0.0015) USER MOD Single : A 1 LYS NZ :NH3+ -159:sc= -0.8 (180deg=-1.43) USER MOD Single : A 2 LYS NZ :NH3+ 167:sc= -0.319 (180deg=-0.71) USER MOD Single : A 10 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.009) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.449 F(o=-1.2,f=-0.45) USER MOD Single : A 14 HIS :FLIP no HE2:sc= -1.77 F(o=-4.9!,f=-1.8) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -1.56 F(o=-5.3!,f=-1.6) USER MOD Single : A 24 LYS NZ :NH3+ -160:sc= -1.25! (180deg=-2.19!) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= 0.87 (180deg=0.552) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.097 3.836 -12.523 1.00 0.00 N ATOM 2 CA LYS A 1 14.120 3.169 -13.421 1.00 0.00 C ATOM 3 C LYS A 1 13.695 1.837 -12.805 1.00 0.00 C ATOM 4 O LYS A 1 13.709 0.802 -13.474 1.00 0.00 O ATOM 5 CB LYS A 1 14.766 2.925 -14.795 1.00 0.00 C ATOM 6 CG LYS A 1 13.688 2.964 -15.885 1.00 0.00 C ATOM 7 CD LYS A 1 14.014 1.939 -16.977 1.00 0.00 C ATOM 8 CE LYS A 1 13.227 2.269 -18.249 1.00 0.00 C ATOM 9 NZ LYS A 1 11.871 2.783 -17.890 1.00 0.00 N ATOM 0 H1 LYS A 1 15.401 4.735 -12.948 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.651 4.021 -11.602 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.924 3.219 -12.390 1.00 0.00 H new ATOM 0 HA LYS A 1 13.244 3.806 -13.546 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.524 3.683 -14.992 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.272 1.959 -14.804 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.712 2.748 -15.451 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.631 3.963 -16.317 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.083 1.946 -17.188 1.00 0.00 H new ATOM 0 HD3 LYS A 1 13.763 0.935 -16.633 1.00 0.00 H new ATOM 0 HE2 LYS A 1 13.764 3.014 -18.836 1.00 0.00 H new ATOM 0 HE3 LYS A 1 13.135 1.379 -18.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.231 2.670 -18.702 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.500 2.247 -17.079 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.937 3.790 -17.639 1.00 0.00 H new ATOM 25 N LYS A 2 13.312 1.866 -11.532 1.00 0.00 N ATOM 26 CA LYS A 2 12.876 0.655 -10.839 1.00 0.00 C ATOM 27 C LYS A 2 11.437 0.817 -10.370 1.00 0.00 C ATOM 28 O LYS A 2 10.571 0.006 -10.695 1.00 0.00 O ATOM 29 CB LYS A 2 13.804 0.367 -9.643 1.00 0.00 C ATOM 30 CG LYS A 2 14.343 -1.070 -9.734 1.00 0.00 C ATOM 31 CD LYS A 2 15.230 -1.204 -10.978 1.00 0.00 C ATOM 32 CE LYS A 2 15.841 -2.608 -11.037 1.00 0.00 C ATOM 33 NZ LYS A 2 14.931 -3.581 -10.367 1.00 0.00 N ATOM 0 H LYS A 2 13.294 2.710 -10.960 1.00 0.00 H new ATOM 0 HA LYS A 2 12.927 -0.189 -11.527 1.00 0.00 H new ATOM 0 HB2 LYS A 2 14.632 1.076 -9.635 1.00 0.00 H new ATOM 0 HB3 LYS A 2 13.260 0.502 -8.708 1.00 0.00 H new ATOM 0 HG2 LYS A 2 14.915 -1.313 -8.838 1.00 0.00 H new ATOM 0 HG3 LYS A 2 13.516 -1.778 -9.786 1.00 0.00 H new ATOM 0 HD2 LYS A 2 14.642 -1.016 -11.876 1.00 0.00 H new ATOM 0 HD3 LYS A 2 16.021 -0.455 -10.953 1.00 0.00 H new ATOM 0 HE2 LYS A 2 16.003 -2.901 -12.074 1.00 0.00 H new ATOM 0 HE3 LYS A 2 16.816 -2.612 -10.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 15.230 -4.550 -10.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 14.970 -3.440 -9.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 13.957 -3.432 -10.700 1.00 0.00 H new ATOM 47 N ALA A 3 11.177 1.878 -9.619 1.00 0.00 N ATOM 48 CA ALA A 3 9.826 2.140 -9.133 1.00 0.00 C ATOM 49 C ALA A 3 8.920 2.529 -10.298 1.00 0.00 C ATOM 50 O ALA A 3 8.210 3.534 -10.242 1.00 0.00 O ATOM 51 CB ALA A 3 9.855 3.269 -8.103 1.00 0.00 C ATOM 0 H ALA A 3 11.874 2.566 -9.334 1.00 0.00 H new ATOM 0 HA ALA A 3 9.436 1.236 -8.664 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.844 3.460 -7.744 1.00 0.00 H new ATOM 0 HB2 ALA A 3 10.489 2.981 -7.265 1.00 0.00 H new ATOM 0 HB3 ALA A 3 10.253 4.173 -8.565 1.00 0.00 H new ATOM 57 N LEU A 4 8.965 1.728 -11.353 1.00 0.00 N ATOM 58 CA LEU A 4 8.162 1.984 -12.538 1.00 0.00 C ATOM 59 C LEU A 4 6.791 1.341 -12.396 1.00 0.00 C ATOM 60 O LEU A 4 5.782 2.026 -12.244 1.00 0.00 O ATOM 61 CB LEU A 4 8.872 1.432 -13.785 1.00 0.00 C ATOM 62 CG LEU A 4 8.208 1.987 -15.055 1.00 0.00 C ATOM 63 CD1 LEU A 4 9.259 2.150 -16.154 1.00 0.00 C ATOM 64 CD2 LEU A 4 7.126 1.015 -15.535 1.00 0.00 C ATOM 0 H LEU A 4 9.550 0.895 -11.412 1.00 0.00 H new ATOM 0 HA LEU A 4 8.035 3.061 -12.647 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.926 1.708 -13.765 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.827 0.343 -13.787 1.00 0.00 H new ATOM 0 HG LEU A 4 7.759 2.955 -14.831 1.00 0.00 H new ATOM 0 HD11 LEU A 4 8.786 2.544 -17.054 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.032 2.841 -15.818 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.708 1.182 -16.374 1.00 0.00 H new ATOM 0 HD21 LEU A 4 6.656 1.410 -16.436 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.578 0.048 -15.756 1.00 0.00 H new ATOM 0 HD23 LEU A 4 6.373 0.895 -14.756 1.00 0.00 H new ATOM 76 N LEU A 5 6.768 0.019 -12.449 1.00 0.00 N ATOM 77 CA LEU A 5 5.517 -0.726 -12.329 1.00 0.00 C ATOM 78 C LEU A 5 4.706 -0.197 -11.158 1.00 0.00 C ATOM 79 O LEU A 5 3.501 0.037 -11.271 1.00 0.00 O ATOM 80 CB LEU A 5 5.783 -2.230 -12.142 1.00 0.00 C ATOM 81 CG LEU A 5 7.288 -2.504 -11.989 1.00 0.00 C ATOM 82 CD1 LEU A 5 7.493 -3.900 -11.388 1.00 0.00 C ATOM 83 CD2 LEU A 5 7.963 -2.443 -13.363 1.00 0.00 C ATOM 0 H LEU A 5 7.597 -0.562 -12.574 1.00 0.00 H new ATOM 0 HA LEU A 5 4.953 -0.590 -13.252 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.252 -2.591 -11.261 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.394 -2.782 -12.998 1.00 0.00 H new ATOM 0 HG LEU A 5 7.727 -1.753 -11.333 1.00 0.00 H new ATOM 0 HD11 LEU A 5 8.560 -4.096 -11.279 1.00 0.00 H new ATOM 0 HD12 LEU A 5 7.013 -3.949 -10.411 1.00 0.00 H new ATOM 0 HD13 LEU A 5 7.052 -4.648 -12.047 1.00 0.00 H new ATOM 0 HD21 LEU A 5 9.030 -2.637 -13.253 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.523 -3.195 -14.018 1.00 0.00 H new ATOM 0 HD23 LEU A 5 7.817 -1.454 -13.796 1.00 0.00 H new ATOM 95 N ALA A 6 5.392 -0.001 -10.040 1.00 0.00 N ATOM 96 CA ALA A 6 4.748 0.519 -8.832 1.00 0.00 C ATOM 97 C ALA A 6 4.047 1.829 -9.147 1.00 0.00 C ATOM 98 O ALA A 6 2.907 2.060 -8.730 1.00 0.00 O ATOM 99 CB ALA A 6 5.786 0.751 -7.728 1.00 0.00 C ATOM 0 H ALA A 6 6.389 -0.192 -9.940 1.00 0.00 H new ATOM 0 HA ALA A 6 4.019 -0.214 -8.485 1.00 0.00 H new ATOM 0 HB1 ALA A 6 5.290 1.137 -6.838 1.00 0.00 H new ATOM 0 HB2 ALA A 6 6.279 -0.191 -7.489 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.528 1.472 -8.072 1.00 0.00 H new ATOM 105 N LEU A 7 4.737 2.670 -9.903 1.00 0.00 N ATOM 106 CA LEU A 7 4.189 3.958 -10.304 1.00 0.00 C ATOM 107 C LEU A 7 2.860 3.727 -11.000 1.00 0.00 C ATOM 108 O LEU A 7 1.803 4.140 -10.525 1.00 0.00 O ATOM 109 CB LEU A 7 5.162 4.668 -11.253 1.00 0.00 C ATOM 110 CG LEU A 7 5.055 6.189 -11.084 1.00 0.00 C ATOM 111 CD1 LEU A 7 6.103 6.874 -11.965 1.00 0.00 C ATOM 112 CD2 LEU A 7 3.658 6.663 -11.500 1.00 0.00 C ATOM 0 H LEU A 7 5.677 2.484 -10.251 1.00 0.00 H new ATOM 0 HA LEU A 7 4.041 4.586 -9.426 1.00 0.00 H new ATOM 0 HB2 LEU A 7 6.182 4.343 -11.049 1.00 0.00 H new ATOM 0 HB3 LEU A 7 4.941 4.393 -12.284 1.00 0.00 H new ATOM 0 HG LEU A 7 5.227 6.445 -10.039 1.00 0.00 H new ATOM 0 HD11 LEU A 7 6.028 7.955 -11.846 1.00 0.00 H new ATOM 0 HD12 LEU A 7 7.099 6.544 -11.669 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.929 6.611 -13.008 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.589 7.744 -11.377 1.00 0.00 H new ATOM 0 HD22 LEU A 7 3.482 6.404 -12.544 1.00 0.00 H new ATOM 0 HD23 LEU A 7 2.908 6.178 -10.875 1.00 0.00 H new ATOM 124 N ALA A 8 2.933 3.029 -12.116 1.00 0.00 N ATOM 125 CA ALA A 8 1.737 2.694 -12.878 1.00 0.00 C ATOM 126 C ALA A 8 0.724 2.044 -11.956 1.00 0.00 C ATOM 127 O ALA A 8 -0.431 2.466 -11.869 1.00 0.00 O ATOM 128 CB ALA A 8 2.091 1.713 -13.994 1.00 0.00 C ATOM 0 H ALA A 8 3.804 2.682 -12.518 1.00 0.00 H new ATOM 0 HA ALA A 8 1.321 3.604 -13.311 1.00 0.00 H new ATOM 0 HB1 ALA A 8 1.193 1.466 -14.560 1.00 0.00 H new ATOM 0 HB2 ALA A 8 2.825 2.168 -14.659 1.00 0.00 H new ATOM 0 HB3 ALA A 8 2.508 0.804 -13.561 1.00 0.00 H new ATOM 134 N LEU A 9 1.185 1.005 -11.284 1.00 0.00 N ATOM 135 CA LEU A 9 0.355 0.253 -10.351 1.00 0.00 C ATOM 136 C LEU A 9 -0.503 1.193 -9.513 1.00 0.00 C ATOM 137 O LEU A 9 -1.733 1.193 -9.619 1.00 0.00 O ATOM 138 CB LEU A 9 1.243 -0.596 -9.433 1.00 0.00 C ATOM 139 CG LEU A 9 0.379 -1.518 -8.566 1.00 0.00 C ATOM 140 CD1 LEU A 9 -0.415 -2.473 -9.461 1.00 0.00 C ATOM 141 CD2 LEU A 9 1.284 -2.334 -7.632 1.00 0.00 C ATOM 0 H LEU A 9 2.140 0.657 -11.366 1.00 0.00 H new ATOM 0 HA LEU A 9 -0.304 -0.399 -10.924 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.934 -1.190 -10.031 1.00 0.00 H new ATOM 0 HB3 LEU A 9 1.847 0.052 -8.798 1.00 0.00 H new ATOM 0 HG LEU A 9 -0.312 -0.915 -7.976 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -1.028 -3.127 -8.841 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -1.057 -1.898 -10.127 1.00 0.00 H new ATOM 0 HD13 LEU A 9 0.275 -3.075 -10.052 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.672 -2.991 -7.014 1.00 0.00 H new ATOM 0 HD22 LEU A 9 1.974 -2.934 -8.226 1.00 0.00 H new ATOM 0 HD23 LEU A 9 1.850 -1.658 -6.992 1.00 0.00 H new ATOM 153 N HIS A 10 0.151 1.988 -8.681 1.00 0.00 N ATOM 154 CA HIS A 10 -0.563 2.933 -7.821 1.00 0.00 C ATOM 155 C HIS A 10 0.360 4.056 -7.354 1.00 0.00 C ATOM 156 O HIS A 10 0.327 4.450 -6.184 1.00 0.00 O ATOM 157 CB HIS A 10 -1.149 2.201 -6.606 1.00 0.00 C ATOM 158 CG HIS A 10 -2.566 2.653 -6.378 1.00 0.00 C ATOM 159 ND1 HIS A 10 -3.560 1.783 -5.957 1.00 0.00 N ATOM 160 CD2 HIS A 10 -3.169 3.880 -6.508 1.00 0.00 C ATOM 161 CE1 HIS A 10 -4.699 2.494 -5.849 1.00 0.00 C ATOM 162 NE2 HIS A 10 -4.516 3.777 -6.172 1.00 0.00 N ATOM 0 H HIS A 10 1.166 2.002 -8.579 1.00 0.00 H new ATOM 0 HA HIS A 10 -1.373 3.374 -8.402 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -1.122 1.124 -6.770 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -0.545 2.403 -5.721 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -2.674 4.787 -6.823 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.646 2.077 -5.539 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.213 4.521 -6.172 1.00 0.00 H new ATOM 171 N HIS A 11 1.170 4.570 -8.275 1.00 0.00 N ATOM 172 CA HIS A 11 2.102 5.661 -7.969 1.00 0.00 C ATOM 173 C HIS A 11 2.959 5.318 -6.760 1.00 0.00 C ATOM 174 O HIS A 11 4.117 4.914 -6.899 1.00 0.00 O ATOM 175 CB HIS A 11 1.333 6.966 -7.725 1.00 0.00 C ATOM 176 CG HIS A 11 0.081 6.974 -8.565 1.00 0.00 C ATOM 177 ND1 HIS A 11 -0.179 6.512 -9.835 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -1.116 7.500 -8.105 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -1.510 6.752 -10.155 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -2.026 7.346 -9.082 1.00 0.00 N flip ATOM 0 H HIS A 11 1.203 4.250 -9.243 1.00 0.00 H new ATOM 0 HA HIS A 11 2.761 5.797 -8.826 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.077 7.058 -6.670 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.959 7.822 -7.977 1.00 0.00 H new ATOM 0 HD1 HIS A 11 0.501 6.062 -10.448 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -1.286 7.951 -7.139 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.017 6.509 -11.077 1.00 0.00 H new ATOM 189 N LEU A 12 2.373 5.454 -5.583 1.00 0.00 N ATOM 190 CA LEU A 12 3.064 5.128 -4.346 1.00 0.00 C ATOM 191 C LEU A 12 3.046 3.622 -4.171 1.00 0.00 C ATOM 192 O LEU A 12 3.961 3.029 -3.597 1.00 0.00 O ATOM 193 CB LEU A 12 2.376 5.794 -3.145 1.00 0.00 C ATOM 194 CG LEU A 12 1.733 7.127 -3.562 1.00 0.00 C ATOM 195 CD1 LEU A 12 1.101 7.786 -2.336 1.00 0.00 C ATOM 196 CD2 LEU A 12 2.800 8.066 -4.128 1.00 0.00 C ATOM 0 H LEU A 12 1.418 5.789 -5.457 1.00 0.00 H new ATOM 0 HA LEU A 12 4.089 5.496 -4.397 1.00 0.00 H new ATOM 0 HB2 LEU A 12 1.615 5.128 -2.739 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.103 5.967 -2.352 1.00 0.00 H new ATOM 0 HG LEU A 12 0.975 6.935 -4.321 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.644 8.732 -2.626 1.00 0.00 H new ATOM 0 HD12 LEU A 12 0.339 7.127 -1.921 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.869 7.970 -1.585 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.337 9.008 -4.421 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.558 8.255 -3.368 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.266 7.604 -4.999 1.00 0.00 H new ATOM 208 N ALA A 13 1.984 3.017 -4.693 1.00 0.00 N ATOM 209 CA ALA A 13 1.797 1.569 -4.633 1.00 0.00 C ATOM 210 C ALA A 13 1.696 1.071 -3.203 1.00 0.00 C ATOM 211 O ALA A 13 0.872 0.218 -2.899 1.00 0.00 O ATOM 212 CB ALA A 13 2.950 0.846 -5.333 1.00 0.00 C ATOM 0 H ALA A 13 1.230 3.513 -5.168 1.00 0.00 H new ATOM 0 HA ALA A 13 0.859 1.350 -5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.792 -0.231 -5.277 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.991 1.153 -6.378 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.890 1.100 -4.843 1.00 0.00 H new ATOM 218 N HIS A 14 2.568 1.579 -2.347 1.00 0.00 N ATOM 219 CA HIS A 14 2.626 1.164 -0.946 1.00 0.00 C ATOM 220 C HIS A 14 3.322 -0.180 -0.872 1.00 0.00 C ATOM 221 O HIS A 14 4.051 -0.472 0.070 1.00 0.00 O ATOM 222 CB HIS A 14 1.218 1.135 -0.318 1.00 0.00 C ATOM 223 CG HIS A 14 0.807 -0.257 0.095 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.590 -1.408 -0.624 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 0.515 -0.574 1.414 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 0.170 -2.422 0.231 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 0.140 -1.868 1.445 1.00 0.00 N flip ATOM 0 H HIS A 14 3.256 2.289 -2.598 1.00 0.00 H new ATOM 0 HA HIS A 14 3.199 1.886 -0.364 1.00 0.00 H new ATOM 0 HB2 HIS A 14 1.196 1.792 0.552 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.495 1.529 -1.033 1.00 0.00 H new ATOM 0 HD1 HIS A 14 0.718 -1.504 -1.631 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.577 0.094 2.260 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.079 -3.440 -0.031 1.00 0.00 H new ATOM 236 N LEU A 15 3.153 -0.955 -1.924 1.00 0.00 N ATOM 237 CA LEU A 15 3.827 -2.238 -2.030 1.00 0.00 C ATOM 238 C LEU A 15 5.262 -1.957 -2.417 1.00 0.00 C ATOM 239 O LEU A 15 6.111 -2.847 -2.451 1.00 0.00 O ATOM 240 CB LEU A 15 3.169 -3.092 -3.112 1.00 0.00 C ATOM 241 CG LEU A 15 2.052 -3.945 -2.504 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.223 -4.576 -3.623 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.658 -5.052 -1.638 1.00 0.00 C ATOM 0 H LEU A 15 2.556 -0.722 -2.718 1.00 0.00 H new ATOM 0 HA LEU A 15 3.770 -2.778 -1.085 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.763 -2.451 -3.895 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.914 -3.735 -3.581 1.00 0.00 H new ATOM 0 HG LEU A 15 1.414 -3.312 -1.888 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.428 -5.183 -3.189 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.785 -3.790 -4.238 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.864 -5.205 -4.240 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.859 -5.656 -1.208 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.300 -5.684 -2.252 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.247 -4.606 -0.837 1.00 0.00 H new ATOM 255 N ALA A 16 5.506 -0.693 -2.718 1.00 0.00 N ATOM 256 CA ALA A 16 6.826 -0.243 -3.121 1.00 0.00 C ATOM 257 C ALA A 16 7.668 0.118 -1.911 1.00 0.00 C ATOM 258 O ALA A 16 8.825 -0.278 -1.818 1.00 0.00 O ATOM 259 CB ALA A 16 6.707 0.975 -4.036 1.00 0.00 C ATOM 0 H ALA A 16 4.801 0.044 -2.690 1.00 0.00 H new ATOM 0 HA ALA A 16 7.312 -1.058 -3.656 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.702 1.305 -4.333 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.133 0.709 -4.924 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.201 1.781 -3.505 1.00 0.00 H new ATOM 265 N LEU A 17 7.077 0.870 -0.989 1.00 0.00 N ATOM 266 CA LEU A 17 7.783 1.300 0.220 1.00 0.00 C ATOM 267 C LEU A 17 8.713 0.200 0.697 1.00 0.00 C ATOM 268 O LEU A 17 9.871 0.437 1.036 1.00 0.00 O ATOM 269 CB LEU A 17 6.779 1.686 1.324 1.00 0.00 C ATOM 270 CG LEU A 17 6.280 0.454 2.096 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.279 0.080 3.197 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.922 0.769 2.737 1.00 0.00 C ATOM 0 H LEU A 17 6.112 1.196 -1.052 1.00 0.00 H new ATOM 0 HA LEU A 17 8.380 2.181 -0.015 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.250 2.383 2.017 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.930 2.205 0.878 1.00 0.00 H new ATOM 0 HG LEU A 17 6.180 -0.381 1.402 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.915 -0.794 3.737 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.246 -0.147 2.749 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.387 0.915 3.889 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.567 -0.104 3.285 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.030 1.609 3.423 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.203 1.026 1.959 1.00 0.00 H new ATOM 284 N HIS A 18 8.188 -1.004 0.689 1.00 0.00 N ATOM 285 CA HIS A 18 8.963 -2.176 1.098 1.00 0.00 C ATOM 286 C HIS A 18 10.161 -2.343 0.190 1.00 0.00 C ATOM 287 O HIS A 18 11.313 -2.263 0.618 1.00 0.00 O ATOM 288 CB HIS A 18 8.119 -3.446 1.010 1.00 0.00 C ATOM 289 CG HIS A 18 6.745 -3.184 1.544 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.628 -2.669 0.948 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.396 -3.446 2.856 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.589 -2.607 1.873 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.106 -3.090 3.009 1.00 0.00 N flip ATOM 0 H HIS A 18 7.230 -1.208 0.406 1.00 0.00 H new ATOM 0 HA HIS A 18 9.282 -2.021 2.129 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.058 -3.781 -0.025 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.592 -4.247 1.577 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.040 -3.860 3.618 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.584 -2.247 1.709 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.587 -3.178 3.883 1.00 0.00 H new ATOM 302 N LEU A 19 9.857 -2.570 -1.074 1.00 0.00 N ATOM 303 CA LEU A 19 10.885 -2.748 -2.086 1.00 0.00 C ATOM 304 C LEU A 19 11.781 -1.521 -2.110 1.00 0.00 C ATOM 305 O LEU A 19 12.971 -1.599 -2.417 1.00 0.00 O ATOM 306 CB LEU A 19 10.209 -2.949 -3.449 1.00 0.00 C ATOM 307 CG LEU A 19 11.167 -2.580 -4.592 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.911 -3.495 -5.789 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.936 -1.122 -5.016 1.00 0.00 C ATOM 0 H LEU A 19 8.902 -2.636 -1.427 1.00 0.00 H new ATOM 0 HA LEU A 19 11.495 -3.622 -1.859 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.893 -3.987 -3.554 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.311 -2.335 -3.509 1.00 0.00 H new ATOM 0 HG LEU A 19 12.194 -2.700 -4.248 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.591 -3.233 -6.600 1.00 0.00 H new ATOM 0 HD12 LEU A 19 11.078 -4.532 -5.497 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.881 -3.374 -6.126 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.618 -0.866 -5.827 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.907 -1.000 -5.355 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.118 -0.463 -4.167 1.00 0.00 H new ATOM 321 N ALA A 20 11.188 -0.392 -1.774 1.00 0.00 N ATOM 322 CA ALA A 20 11.918 0.867 -1.750 1.00 0.00 C ATOM 323 C ALA A 20 12.994 0.821 -0.685 1.00 0.00 C ATOM 324 O ALA A 20 14.183 0.917 -0.983 1.00 0.00 O ATOM 325 CB ALA A 20 10.968 2.038 -1.477 1.00 0.00 C ATOM 0 H ALA A 20 10.205 -0.317 -1.514 1.00 0.00 H new ATOM 0 HA ALA A 20 12.382 1.015 -2.725 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.534 2.970 -1.463 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.212 2.084 -2.261 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.481 1.895 -0.512 1.00 0.00 H new ATOM 331 N LEU A 21 12.563 0.668 0.551 1.00 0.00 N ATOM 332 CA LEU A 21 13.488 0.605 1.677 1.00 0.00 C ATOM 333 C LEU A 21 14.588 -0.412 1.423 1.00 0.00 C ATOM 334 O LEU A 21 15.776 -0.111 1.549 1.00 0.00 O ATOM 335 CB LEU A 21 12.734 0.214 2.950 1.00 0.00 C ATOM 336 CG LEU A 21 12.441 1.462 3.785 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.507 2.403 3.012 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.782 1.037 5.099 1.00 0.00 C ATOM 0 H LEU A 21 11.579 0.584 0.807 1.00 0.00 H new ATOM 0 HA LEU A 21 13.938 1.590 1.797 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.802 -0.288 2.691 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.326 -0.493 3.531 1.00 0.00 H new ATOM 0 HG LEU A 21 13.372 1.989 3.994 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.304 3.289 3.614 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.982 2.701 2.077 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.571 1.889 2.795 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.569 1.920 5.702 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.852 0.510 4.886 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.455 0.378 5.647 1.00 0.00 H new ATOM 350 N ALA A 22 14.172 -1.617 1.081 1.00 0.00 N ATOM 351 CA ALA A 22 15.105 -2.714 0.824 1.00 0.00 C ATOM 352 C ALA A 22 16.208 -2.301 -0.139 1.00 0.00 C ATOM 353 O ALA A 22 17.372 -2.669 0.038 1.00 0.00 O ATOM 354 CB ALA A 22 14.354 -3.917 0.242 1.00 0.00 C ATOM 0 H ALA A 22 13.189 -1.868 0.973 1.00 0.00 H new ATOM 0 HA ALA A 22 15.563 -2.983 1.776 1.00 0.00 H new ATOM 0 HB1 ALA A 22 15.057 -4.729 0.054 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.596 -4.250 0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.874 -3.629 -0.693 1.00 0.00 H new ATOM 360 N LEU A 23 15.835 -1.566 -1.166 1.00 0.00 N ATOM 361 CA LEU A 23 16.797 -1.133 -2.177 1.00 0.00 C ATOM 362 C LEU A 23 17.400 0.213 -1.820 1.00 0.00 C ATOM 363 O LEU A 23 18.610 0.416 -1.920 1.00 0.00 O ATOM 364 CB LEU A 23 16.107 -1.034 -3.544 1.00 0.00 C ATOM 365 CG LEU A 23 16.178 -2.385 -4.268 1.00 0.00 C ATOM 366 CD1 LEU A 23 15.344 -3.429 -3.520 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.636 -2.233 -5.692 1.00 0.00 C ATOM 0 H LEU A 23 14.878 -1.253 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 23 17.598 -1.871 -2.218 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.067 -0.736 -3.414 1.00 0.00 H new ATOM 0 HB3 LEU A 23 16.587 -0.263 -4.147 1.00 0.00 H new ATOM 0 HG LEU A 23 17.217 -2.713 -4.301 1.00 0.00 H new ATOM 0 HD11 LEU A 23 15.402 -4.384 -4.043 1.00 0.00 H new ATOM 0 HD12 LEU A 23 15.730 -3.546 -2.507 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.305 -3.102 -3.476 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.687 -3.193 -6.205 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.600 -1.897 -5.653 1.00 0.00 H new ATOM 0 HD23 LEU A 23 16.235 -1.500 -6.233 1.00 0.00 H new ATOM 379 N LYS A 24 16.543 1.134 -1.429 1.00 0.00 N ATOM 380 CA LYS A 24 16.977 2.480 -1.080 1.00 0.00 C ATOM 381 C LYS A 24 17.932 2.466 0.104 1.00 0.00 C ATOM 382 O LYS A 24 18.977 3.116 0.073 1.00 0.00 O ATOM 383 CB LYS A 24 15.759 3.357 -0.762 1.00 0.00 C ATOM 384 CG LYS A 24 16.216 4.785 -0.444 1.00 0.00 C ATOM 385 CD LYS A 24 16.420 4.933 1.071 1.00 0.00 C ATOM 386 CE LYS A 24 17.665 5.778 1.375 1.00 0.00 C ATOM 387 NZ LYS A 24 18.764 5.458 0.416 1.00 0.00 N ATOM 0 H LYS A 24 15.539 0.979 -1.343 1.00 0.00 H new ATOM 0 HA LYS A 24 17.509 2.895 -1.936 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.074 3.365 -1.610 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.213 2.943 0.085 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.145 5.006 -0.970 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.473 5.502 -0.793 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.541 5.399 1.517 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.524 3.948 1.526 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.417 6.837 1.312 1.00 0.00 H new ATOM 0 HE3 LYS A 24 17.999 5.589 2.395 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.674 5.761 0.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.786 4.433 0.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 18.598 5.957 -0.481 1.00 0.00 H new ATOM 401 N LYS A 25 17.567 1.749 1.151 1.00 0.00 N ATOM 402 CA LYS A 25 18.404 1.688 2.345 1.00 0.00 C ATOM 403 C LYS A 25 19.819 1.261 1.990 1.00 0.00 C ATOM 404 O LYS A 25 20.030 0.273 1.283 1.00 0.00 O ATOM 405 CB LYS A 25 17.825 0.704 3.366 1.00 0.00 C ATOM 406 CG LYS A 25 18.564 0.858 4.705 1.00 0.00 C ATOM 407 CD LYS A 25 19.740 -0.129 4.770 1.00 0.00 C ATOM 408 CE LYS A 25 20.494 0.044 6.094 1.00 0.00 C ATOM 409 NZ LYS A 25 21.199 1.356 6.106 1.00 0.00 N ATOM 0 H LYS A 25 16.706 1.204 1.204 1.00 0.00 H new ATOM 0 HA LYS A 25 18.427 2.687 2.781 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.760 0.891 3.503 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.925 -0.318 2.999 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.929 1.879 4.814 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.878 0.675 5.532 1.00 0.00 H new ATOM 0 HD2 LYS A 25 19.373 -1.152 4.681 1.00 0.00 H new ATOM 0 HD3 LYS A 25 20.416 0.041 3.932 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.797 -0.012 6.930 1.00 0.00 H new ATOM 0 HE3 LYS A 25 21.212 -0.766 6.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 21.878 1.378 6.894 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 21.707 1.486 5.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.505 2.122 6.225 1.00 0.00 H new ATOM 423 N ALA A 26 20.786 2.002 2.503 1.00 0.00 N ATOM 424 CA ALA A 26 22.185 1.696 2.261 1.00 0.00 C ATOM 425 C ALA A 26 23.019 2.264 3.403 1.00 0.00 C ATOM 426 O ALA A 26 23.044 1.641 4.445 1.00 0.00 O ATOM 427 CB ALA A 26 22.635 2.275 0.909 1.00 0.00 C ATOM 428 OXT ALA A 26 23.599 3.317 3.235 1.00 0.00 O ATOM 0 H ALA A 26 20.628 2.821 3.090 1.00 0.00 H new ATOM 0 HA ALA A 26 22.324 0.616 2.219 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.686 2.037 0.743 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.034 1.842 0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.505 3.357 0.915 1.00 0.00 H new TER 434 ALA A 26