USER MOD reduce.3.24.130724 H: found=0, std=0, add=236, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 170:sc= 0 (180deg=-0.0981) USER MOD Single : A 1 LYS NZ :NH3+ 164:sc= -0.094 (180deg=-0.57) USER MOD Single : A 2 LYS NZ :NH3+ -157:sc= -0.11 (180deg=-0.766) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 11 HIS : no HE2:sc= -4.08! C(o=-4.1!,f=-3.7!) USER MOD Single : A 14 HIS : no HD1:sc= -2.61! C(o=-2.6!,f=-5.2!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -6.5! C(o=-8.3!,f=-6.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0.364 (180deg=0.296) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.780 7.265 -11.560 1.00 0.00 N ATOM 2 CA LYS A 1 -19.819 5.927 -12.207 1.00 0.00 C ATOM 3 C LYS A 1 -18.446 5.267 -12.065 1.00 0.00 C ATOM 4 O LYS A 1 -17.806 5.374 -11.017 1.00 0.00 O ATOM 5 CB LYS A 1 -20.211 6.073 -13.691 1.00 0.00 C ATOM 6 CG LYS A 1 -19.218 6.991 -14.419 1.00 0.00 C ATOM 7 CD LYS A 1 -19.343 6.786 -15.932 1.00 0.00 C ATOM 8 CE LYS A 1 -18.555 7.871 -16.680 1.00 0.00 C ATOM 9 NZ LYS A 1 -17.332 8.237 -15.910 1.00 0.00 N ATOM 0 H1 LYS A 1 -20.647 7.790 -11.795 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.714 7.150 -10.528 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.952 7.793 -11.903 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.566 5.298 -11.722 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -20.227 5.093 -14.168 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.218 6.482 -13.769 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.417 8.032 -14.165 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.200 6.772 -14.095 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -18.968 5.800 -16.205 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.392 6.820 -16.226 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.277 7.512 -17.671 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -19.181 8.752 -16.824 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -16.675 8.755 -16.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -17.596 8.838 -15.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -16.870 7.373 -15.561 1.00 0.00 H new ATOM 25 N LYS A 2 -18.003 4.580 -13.117 1.00 0.00 N ATOM 26 CA LYS A 2 -16.713 3.896 -13.091 1.00 0.00 C ATOM 27 C LYS A 2 -16.687 2.911 -11.920 1.00 0.00 C ATOM 28 O LYS A 2 -17.686 2.240 -11.652 1.00 0.00 O ATOM 29 CB LYS A 2 -15.567 4.919 -12.969 1.00 0.00 C ATOM 30 CG LYS A 2 -14.438 4.567 -13.949 1.00 0.00 C ATOM 31 CD LYS A 2 -13.799 3.225 -13.563 1.00 0.00 C ATOM 32 CE LYS A 2 -12.767 2.826 -14.624 1.00 0.00 C ATOM 33 NZ LYS A 2 -13.439 2.659 -15.944 1.00 0.00 N ATOM 0 H LYS A 2 -18.516 4.483 -13.993 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.575 3.346 -14.022 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -15.940 5.922 -13.177 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -15.184 4.927 -11.949 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -14.832 4.512 -14.964 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -13.683 5.353 -13.942 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -13.320 3.305 -12.587 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -14.566 2.455 -13.479 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -11.991 3.588 -14.694 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -12.276 1.897 -14.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -12.866 2.037 -16.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -14.379 2.236 -15.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.542 3.588 -16.401 1.00 0.00 H new ATOM 47 N ALA A 3 -15.561 2.829 -11.226 1.00 0.00 N ATOM 48 CA ALA A 3 -15.446 1.925 -10.091 1.00 0.00 C ATOM 49 C ALA A 3 -15.605 2.694 -8.787 1.00 0.00 C ATOM 50 O ALA A 3 -14.640 3.261 -8.273 1.00 0.00 O ATOM 51 CB ALA A 3 -14.087 1.220 -10.113 1.00 0.00 C ATOM 0 H ALA A 3 -14.721 3.372 -11.426 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.236 1.178 -10.161 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -14.013 0.546 -9.259 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -13.989 0.648 -11.036 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -13.291 1.963 -10.060 1.00 0.00 H new ATOM 57 N LEU A 4 -16.819 2.699 -8.244 1.00 0.00 N ATOM 58 CA LEU A 4 -17.069 3.386 -6.986 1.00 0.00 C ATOM 59 C LEU A 4 -16.148 2.788 -5.932 1.00 0.00 C ATOM 60 O LEU A 4 -15.986 1.564 -5.881 1.00 0.00 O ATOM 61 CB LEU A 4 -18.540 3.213 -6.575 1.00 0.00 C ATOM 62 CG LEU A 4 -18.931 4.231 -5.486 1.00 0.00 C ATOM 63 CD1 LEU A 4 -18.318 3.821 -4.142 1.00 0.00 C ATOM 64 CD2 LEU A 4 -18.439 5.635 -5.865 1.00 0.00 C ATOM 0 H LEU A 4 -17.634 2.241 -8.651 1.00 0.00 H new ATOM 0 HA LEU A 4 -16.872 4.453 -7.090 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -19.183 3.342 -7.446 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -18.702 2.200 -6.206 1.00 0.00 H new ATOM 0 HG LEU A 4 -20.018 4.246 -5.400 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -18.599 4.546 -3.378 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -18.686 2.835 -3.860 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -17.232 3.791 -4.231 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -18.723 6.343 -5.086 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -17.354 5.625 -5.968 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -18.890 5.936 -6.810 1.00 0.00 H new ATOM 76 N LEU A 5 -15.529 3.644 -5.123 1.00 0.00 N ATOM 77 CA LEU A 5 -14.596 3.180 -4.095 1.00 0.00 C ATOM 78 C LEU A 5 -13.381 2.553 -4.778 1.00 0.00 C ATOM 79 O LEU A 5 -12.259 3.042 -4.646 1.00 0.00 O ATOM 80 CB LEU A 5 -15.295 2.175 -3.162 1.00 0.00 C ATOM 81 CG LEU A 5 -14.295 1.166 -2.582 1.00 0.00 C ATOM 82 CD1 LEU A 5 -13.237 1.895 -1.750 1.00 0.00 C ATOM 83 CD2 LEU A 5 -15.049 0.169 -1.696 1.00 0.00 C ATOM 0 H LEU A 5 -15.654 4.656 -5.157 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.263 4.019 -3.484 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.787 2.710 -2.350 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -16.073 1.645 -3.712 1.00 0.00 H new ATOM 0 HG LEU A 5 -13.800 0.637 -3.396 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -12.532 1.171 -1.343 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.703 2.605 -2.382 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -13.721 2.429 -0.933 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -14.346 -0.552 -1.280 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -15.543 0.704 -0.885 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -15.796 -0.355 -2.292 1.00 0.00 H new ATOM 95 N ALA A 6 -13.635 1.489 -5.536 1.00 0.00 N ATOM 96 CA ALA A 6 -12.601 0.787 -6.296 1.00 0.00 C ATOM 97 C ALA A 6 -11.449 0.306 -5.425 1.00 0.00 C ATOM 98 O ALA A 6 -11.213 -0.895 -5.308 1.00 0.00 O ATOM 99 CB ALA A 6 -12.041 1.702 -7.388 1.00 0.00 C ATOM 0 H ALA A 6 -14.567 1.087 -5.641 1.00 0.00 H new ATOM 0 HA ALA A 6 -13.080 -0.090 -6.732 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.272 1.171 -7.949 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.844 1.996 -8.063 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.608 2.591 -6.931 1.00 0.00 H new ATOM 105 N LEU A 7 -10.704 1.242 -4.862 1.00 0.00 N ATOM 106 CA LEU A 7 -9.542 0.884 -4.057 1.00 0.00 C ATOM 107 C LEU A 7 -9.894 -0.052 -2.903 1.00 0.00 C ATOM 108 O LEU A 7 -11.063 -0.231 -2.544 1.00 0.00 O ATOM 109 CB LEU A 7 -8.822 2.133 -3.526 1.00 0.00 C ATOM 110 CG LEU A 7 -9.707 2.910 -2.541 1.00 0.00 C ATOM 111 CD1 LEU A 7 -9.848 2.134 -1.231 1.00 0.00 C ATOM 112 CD2 LEU A 7 -9.060 4.261 -2.244 1.00 0.00 C ATOM 0 H LEU A 7 -10.877 2.244 -4.944 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.866 0.345 -4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -7.896 1.839 -3.032 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.548 2.779 -4.360 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.692 3.050 -2.986 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.478 2.696 -0.541 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.303 1.164 -1.430 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -8.863 1.988 -0.787 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.684 4.817 -1.545 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.075 4.104 -1.805 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.959 4.827 -3.170 1.00 0.00 H new ATOM 124 N ALA A 8 -8.846 -0.636 -2.331 1.00 0.00 N ATOM 125 CA ALA A 8 -8.962 -1.569 -1.209 1.00 0.00 C ATOM 126 C ALA A 8 -7.607 -2.205 -0.965 1.00 0.00 C ATOM 127 O ALA A 8 -7.131 -2.296 0.168 1.00 0.00 O ATOM 128 CB ALA A 8 -10.004 -2.660 -1.501 1.00 0.00 C ATOM 0 H ALA A 8 -7.885 -0.476 -2.633 1.00 0.00 H new ATOM 0 HA ALA A 8 -9.289 -1.022 -0.325 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -10.069 -3.338 -0.650 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -10.976 -2.198 -1.671 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.707 -3.218 -2.389 1.00 0.00 H new ATOM 134 N LEU A 9 -6.986 -2.616 -2.054 1.00 0.00 N ATOM 135 CA LEU A 9 -5.665 -3.229 -2.001 1.00 0.00 C ATOM 136 C LEU A 9 -4.603 -2.164 -2.157 1.00 0.00 C ATOM 137 O LEU A 9 -3.653 -2.101 -1.383 1.00 0.00 O ATOM 138 CB LEU A 9 -5.494 -4.211 -3.138 1.00 0.00 C ATOM 139 CG LEU A 9 -6.184 -5.548 -2.841 1.00 0.00 C ATOM 140 CD1 LEU A 9 -7.483 -5.326 -2.065 1.00 0.00 C ATOM 141 CD2 LEU A 9 -6.510 -6.228 -4.169 1.00 0.00 C ATOM 0 H LEU A 9 -7.375 -2.537 -2.994 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.567 -3.740 -1.043 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -5.906 -3.784 -4.053 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -4.432 -4.381 -3.316 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.520 -6.168 -2.239 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -7.956 -6.287 -1.865 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.262 -4.827 -1.121 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -8.158 -4.705 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -7.002 -7.182 -3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -7.172 -5.588 -4.752 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -5.589 -6.400 -4.726 1.00 0.00 H new ATOM 153 N HIS A 10 -4.786 -1.324 -3.172 1.00 0.00 N ATOM 154 CA HIS A 10 -3.852 -0.228 -3.444 1.00 0.00 C ATOM 155 C HIS A 10 -3.403 0.346 -2.124 1.00 0.00 C ATOM 156 O HIS A 10 -2.252 0.731 -1.932 1.00 0.00 O ATOM 157 CB HIS A 10 -4.548 0.861 -4.244 1.00 0.00 C ATOM 158 CG HIS A 10 -4.151 0.767 -5.693 1.00 0.00 C ATOM 159 ND1 HIS A 10 -2.986 1.343 -6.179 1.00 0.00 N ATOM 160 CD2 HIS A 10 -4.748 0.161 -6.772 1.00 0.00 C ATOM 161 CE1 HIS A 10 -2.919 1.070 -7.496 1.00 0.00 C ATOM 162 NE2 HIS A 10 -3.967 0.353 -7.910 1.00 0.00 N ATOM 0 H HIS A 10 -5.571 -1.379 -3.821 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.001 -0.601 -4.014 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.629 0.761 -4.147 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.282 1.841 -3.848 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -5.681 -0.382 -6.743 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -2.114 1.392 -8.140 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -4.155 0.018 -8.855 1.00 0.00 H new ATOM 171 N HIS A 11 -4.347 0.342 -1.210 1.00 0.00 N ATOM 172 CA HIS A 11 -4.124 0.787 0.142 1.00 0.00 C ATOM 173 C HIS A 11 -2.756 0.322 0.598 1.00 0.00 C ATOM 174 O HIS A 11 -1.945 1.080 1.132 1.00 0.00 O ATOM 175 CB HIS A 11 -5.190 0.126 1.005 1.00 0.00 C ATOM 176 CG HIS A 11 -6.305 1.096 1.287 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.135 2.225 2.075 1.00 0.00 N ATOM 178 CD2 HIS A 11 -7.618 1.104 0.901 1.00 0.00 C ATOM 179 CE1 HIS A 11 -7.322 2.856 2.137 1.00 0.00 C ATOM 180 NE2 HIS A 11 -8.261 2.214 1.439 1.00 0.00 N ATOM 0 H HIS A 11 -5.300 0.026 -1.389 1.00 0.00 H new ATOM 0 HA HIS A 11 -4.174 1.873 0.215 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.584 -0.755 0.498 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.750 -0.216 1.942 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -5.269 2.522 2.525 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -8.085 0.360 0.273 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.494 3.771 2.685 1.00 0.00 H new ATOM 189 N LEU A 12 -2.513 -0.939 0.332 1.00 0.00 N ATOM 190 CA LEU A 12 -1.250 -1.560 0.670 1.00 0.00 C ATOM 191 C LEU A 12 -0.213 -1.114 -0.329 1.00 0.00 C ATOM 192 O LEU A 12 0.880 -0.682 0.033 1.00 0.00 O ATOM 193 CB LEU A 12 -1.393 -3.083 0.628 1.00 0.00 C ATOM 194 CG LEU A 12 -2.527 -3.517 1.567 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.374 -4.608 0.899 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.930 -4.064 2.867 1.00 0.00 C ATOM 0 H LEU A 12 -3.180 -1.563 -0.122 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.947 -1.266 1.675 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.604 -3.411 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.457 -3.555 0.928 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.159 -2.656 1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.176 -4.910 1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.803 -4.221 -0.025 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.746 -5.470 0.674 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.734 -4.373 3.535 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.295 -4.921 2.643 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.336 -3.288 3.349 1.00 0.00 H new ATOM 208 N ALA A 13 -0.590 -1.191 -1.593 1.00 0.00 N ATOM 209 CA ALA A 13 0.290 -0.764 -2.675 1.00 0.00 C ATOM 210 C ALA A 13 0.870 0.599 -2.332 1.00 0.00 C ATOM 211 O ALA A 13 2.011 0.909 -2.661 1.00 0.00 O ATOM 212 CB ALA A 13 -0.481 -0.681 -4.000 1.00 0.00 C ATOM 0 H ALA A 13 -1.497 -1.544 -1.899 1.00 0.00 H new ATOM 0 HA ALA A 13 1.092 -1.493 -2.791 1.00 0.00 H new ATOM 0 HB1 ALA A 13 0.194 -0.361 -4.794 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.890 -1.661 -4.245 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.295 0.038 -3.903 1.00 0.00 H new ATOM 218 N HIS A 14 0.071 1.395 -1.641 1.00 0.00 N ATOM 219 CA HIS A 14 0.485 2.723 -1.216 1.00 0.00 C ATOM 220 C HIS A 14 1.622 2.594 -0.221 1.00 0.00 C ATOM 221 O HIS A 14 2.724 3.115 -0.425 1.00 0.00 O ATOM 222 CB HIS A 14 -0.716 3.434 -0.597 1.00 0.00 C ATOM 223 CG HIS A 14 -0.300 4.369 0.499 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.573 5.425 0.291 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.648 4.426 1.825 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.719 6.065 1.467 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.001 5.494 2.436 1.00 0.00 N ATOM 0 H HIS A 14 -0.876 1.142 -1.360 1.00 0.00 H new ATOM 0 HA HIS A 14 0.839 3.310 -2.064 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -1.247 3.991 -1.369 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.412 2.695 -0.201 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.323 3.744 2.320 1.00 0.00 H new ATOM 0 HE1 HIS A 14 1.343 6.935 1.609 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.063 5.780 3.413 1.00 0.00 H new ATOM 236 N LEU A 15 1.366 1.843 0.828 1.00 0.00 N ATOM 237 CA LEU A 15 2.402 1.596 1.813 1.00 0.00 C ATOM 238 C LEU A 15 3.532 0.916 1.101 1.00 0.00 C ATOM 239 O LEU A 15 4.705 1.086 1.411 1.00 0.00 O ATOM 240 CB LEU A 15 1.890 0.655 2.904 1.00 0.00 C ATOM 241 CG LEU A 15 1.001 1.392 3.906 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.334 2.884 3.928 1.00 0.00 C ATOM 243 CD2 LEU A 15 -0.467 1.207 3.519 1.00 0.00 C ATOM 0 H LEU A 15 0.468 1.399 1.021 1.00 0.00 H new ATOM 0 HA LEU A 15 2.710 2.535 2.273 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.328 -0.161 2.449 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.735 0.207 3.426 1.00 0.00 H new ATOM 0 HG LEU A 15 1.179 0.978 4.898 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.690 3.390 4.647 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.377 3.020 4.216 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.173 3.307 2.937 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.101 1.732 4.233 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.634 1.611 2.520 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.714 0.145 3.527 1.00 0.00 H new ATOM 255 N ALA A 16 3.142 0.148 0.128 1.00 0.00 N ATOM 256 CA ALA A 16 4.107 -0.580 -0.674 1.00 0.00 C ATOM 257 C ALA A 16 4.865 0.390 -1.564 1.00 0.00 C ATOM 258 O ALA A 16 5.998 0.132 -1.953 1.00 0.00 O ATOM 259 CB ALA A 16 3.403 -1.625 -1.538 1.00 0.00 C ATOM 0 H ALA A 16 2.168 0.003 -0.137 1.00 0.00 H new ATOM 0 HA ALA A 16 4.805 -1.088 -0.008 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.141 -2.162 -2.133 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.872 -2.329 -0.897 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.693 -1.131 -2.201 1.00 0.00 H new ATOM 265 N LEU A 17 4.209 1.494 -1.886 1.00 0.00 N ATOM 266 CA LEU A 17 4.786 2.522 -2.748 1.00 0.00 C ATOM 267 C LEU A 17 6.052 3.103 -2.151 1.00 0.00 C ATOM 268 O LEU A 17 7.079 3.204 -2.822 1.00 0.00 O ATOM 269 CB LEU A 17 3.738 3.624 -3.007 1.00 0.00 C ATOM 270 CG LEU A 17 4.076 4.937 -2.278 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.226 5.662 -2.986 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.839 5.839 -2.289 1.00 0.00 C ATOM 0 H LEU A 17 3.266 1.705 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 17 5.064 2.064 -3.697 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.671 3.813 -4.078 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.758 3.273 -2.683 1.00 0.00 H new ATOM 0 HG LEU A 17 4.377 4.710 -1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.452 6.588 -2.458 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.109 5.023 -2.993 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.935 5.891 -4.011 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.065 6.773 -1.775 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.553 6.051 -3.319 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.017 5.335 -1.781 1.00 0.00 H new ATOM 284 N HIS A 18 5.988 3.486 -0.892 1.00 0.00 N ATOM 285 CA HIS A 18 7.176 4.054 -0.264 1.00 0.00 C ATOM 286 C HIS A 18 8.156 2.952 0.028 1.00 0.00 C ATOM 287 O HIS A 18 9.356 3.070 -0.245 1.00 0.00 O ATOM 288 CB HIS A 18 6.823 4.826 0.990 1.00 0.00 C ATOM 289 CG HIS A 18 6.339 3.925 2.078 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.105 3.393 2.316 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 7.143 3.523 3.132 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 5.127 2.672 3.509 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 6.381 2.785 3.961 1.00 0.00 N flip ATOM 0 H HIS A 18 5.162 3.421 -0.297 1.00 0.00 H new ATOM 0 HA HIS A 18 7.635 4.765 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.698 5.377 1.336 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.054 5.563 0.759 1.00 0.00 H new ATOM 0 HD2 HIS A 18 8.189 3.758 3.264 1.00 0.00 H new ATOM 0 HE1 HIS A 18 4.309 2.138 3.969 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.718 2.364 4.827 1.00 0.00 H new ATOM 302 N LEU A 19 7.631 1.859 0.529 1.00 0.00 N ATOM 303 CA LEU A 19 8.467 0.699 0.793 1.00 0.00 C ATOM 304 C LEU A 19 9.106 0.295 -0.517 1.00 0.00 C ATOM 305 O LEU A 19 10.203 -0.263 -0.563 1.00 0.00 O ATOM 306 CB LEU A 19 7.629 -0.466 1.309 1.00 0.00 C ATOM 307 CG LEU A 19 7.000 -0.088 2.639 1.00 0.00 C ATOM 308 CD1 LEU A 19 5.929 -1.116 2.999 1.00 0.00 C ATOM 309 CD2 LEU A 19 8.087 -0.060 3.710 1.00 0.00 C ATOM 0 H LEU A 19 6.645 1.743 0.761 1.00 0.00 H new ATOM 0 HA LEU A 19 9.214 0.947 1.547 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.853 -0.718 0.586 1.00 0.00 H new ATOM 0 HB3 LEU A 19 8.253 -1.352 1.428 1.00 0.00 H new ATOM 0 HG LEU A 19 6.537 0.896 2.572 1.00 0.00 H new ATOM 0 HD11 LEU A 19 5.474 -0.849 3.953 1.00 0.00 H new ATOM 0 HD12 LEU A 19 5.163 -1.130 2.224 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.384 -2.103 3.078 1.00 0.00 H new ATOM 0 HD21 LEU A 19 7.646 0.211 4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 19 8.547 -1.045 3.787 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.845 0.675 3.439 1.00 0.00 H new ATOM 321 N ALA A 20 8.387 0.603 -1.584 1.00 0.00 N ATOM 322 CA ALA A 20 8.859 0.296 -2.935 1.00 0.00 C ATOM 323 C ALA A 20 10.048 1.169 -3.250 1.00 0.00 C ATOM 324 O ALA A 20 11.145 0.683 -3.523 1.00 0.00 O ATOM 325 CB ALA A 20 7.763 0.544 -3.976 1.00 0.00 C ATOM 0 H ALA A 20 7.478 1.063 -1.547 1.00 0.00 H new ATOM 0 HA ALA A 20 9.136 -0.758 -2.973 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.144 0.307 -4.969 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.903 -0.089 -3.757 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.461 1.591 -3.944 1.00 0.00 H new ATOM 331 N LEU A 21 9.818 2.466 -3.194 1.00 0.00 N ATOM 332 CA LEU A 21 10.876 3.429 -3.454 1.00 0.00 C ATOM 333 C LEU A 21 12.099 3.049 -2.651 1.00 0.00 C ATOM 334 O LEU A 21 13.201 2.951 -3.182 1.00 0.00 O ATOM 335 CB LEU A 21 10.421 4.838 -3.066 1.00 0.00 C ATOM 336 CG LEU A 21 11.370 5.874 -3.678 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.217 5.881 -5.205 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.032 7.263 -3.129 1.00 0.00 C ATOM 0 H LEU A 21 8.912 2.879 -2.972 1.00 0.00 H new ATOM 0 HA LEU A 21 11.114 3.421 -4.518 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.403 5.011 -3.416 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.407 4.940 -1.981 1.00 0.00 H new ATOM 0 HG LEU A 21 12.397 5.617 -3.419 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.894 6.619 -5.635 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.459 4.894 -5.599 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.190 6.135 -5.467 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.707 8.000 -3.564 1.00 0.00 H new ATOM 0 HD22 LEU A 21 10.004 7.516 -3.387 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.145 7.263 -2.045 1.00 0.00 H new ATOM 350 N ALA A 22 11.877 2.821 -1.371 1.00 0.00 N ATOM 351 CA ALA A 22 12.953 2.427 -0.470 1.00 0.00 C ATOM 352 C ALA A 22 13.629 1.165 -0.985 1.00 0.00 C ATOM 353 O ALA A 22 14.839 0.989 -0.843 1.00 0.00 O ATOM 354 CB ALA A 22 12.401 2.185 0.934 1.00 0.00 C ATOM 0 H ALA A 22 10.962 2.901 -0.927 1.00 0.00 H new ATOM 0 HA ALA A 22 13.687 3.231 -0.428 1.00 0.00 H new ATOM 0 HB1 ALA A 22 13.213 1.891 1.599 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.940 3.100 1.306 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.655 1.391 0.900 1.00 0.00 H new ATOM 360 N LEU A 23 12.838 0.294 -1.588 1.00 0.00 N ATOM 361 CA LEU A 23 13.363 -0.947 -2.135 1.00 0.00 C ATOM 362 C LEU A 23 14.433 -0.637 -3.165 1.00 0.00 C ATOM 363 O LEU A 23 15.521 -1.209 -3.137 1.00 0.00 O ATOM 364 CB LEU A 23 12.239 -1.765 -2.778 1.00 0.00 C ATOM 365 CG LEU A 23 12.415 -3.259 -2.466 1.00 0.00 C ATOM 366 CD1 LEU A 23 13.772 -3.743 -2.984 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.332 -3.492 -0.952 1.00 0.00 C ATOM 0 H LEU A 23 11.834 0.422 -1.711 1.00 0.00 H new ATOM 0 HA LEU A 23 13.799 -1.533 -1.326 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.273 -1.421 -2.407 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.240 -1.610 -3.857 1.00 0.00 H new ATOM 0 HG LEU A 23 11.620 -3.818 -2.960 1.00 0.00 H new ATOM 0 HD11 LEU A 23 13.890 -4.803 -2.759 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.825 -3.592 -4.062 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.569 -3.179 -2.500 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.458 -4.554 -0.740 1.00 0.00 H new ATOM 0 HD22 LEU A 23 13.119 -2.927 -0.453 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.360 -3.161 -0.586 1.00 0.00 H new ATOM 379 N LYS A 24 14.116 0.287 -4.060 1.00 0.00 N ATOM 380 CA LYS A 24 15.067 0.690 -5.095 1.00 0.00 C ATOM 381 C LYS A 24 15.944 1.824 -4.587 1.00 0.00 C ATOM 382 O LYS A 24 17.161 1.670 -4.443 1.00 0.00 O ATOM 383 CB LYS A 24 14.354 1.131 -6.387 1.00 0.00 C ATOM 384 CG LYS A 24 12.878 1.461 -6.127 1.00 0.00 C ATOM 385 CD LYS A 24 12.015 0.225 -6.407 1.00 0.00 C ATOM 386 CE LYS A 24 10.562 0.655 -6.656 1.00 0.00 C ATOM 387 NZ LYS A 24 10.082 0.090 -7.949 1.00 0.00 N ATOM 0 H LYS A 24 13.218 0.770 -4.094 1.00 0.00 H new ATOM 0 HA LYS A 24 15.683 -0.178 -5.328 1.00 0.00 H new ATOM 0 HB2 LYS A 24 14.856 2.005 -6.801 1.00 0.00 H new ATOM 0 HB3 LYS A 24 14.426 0.339 -7.132 1.00 0.00 H new ATOM 0 HG2 LYS A 24 12.744 1.784 -5.095 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.563 2.288 -6.763 1.00 0.00 H new ATOM 0 HD2 LYS A 24 12.400 -0.310 -7.275 1.00 0.00 H new ATOM 0 HD3 LYS A 24 12.062 -0.462 -5.562 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.926 0.311 -5.840 1.00 0.00 H new ATOM 0 HE3 LYS A 24 10.494 1.743 -6.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.098 0.384 -8.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.681 0.439 -8.724 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.132 -0.948 -7.914 1.00 0.00 H new ATOM 401 N LYS A 25 15.314 2.953 -4.302 1.00 0.00 N ATOM 402 CA LYS A 25 16.027 4.117 -3.789 1.00 0.00 C ATOM 403 C LYS A 25 15.886 4.182 -2.272 1.00 0.00 C ATOM 404 O LYS A 25 14.943 4.782 -1.748 1.00 0.00 O ATOM 405 CB LYS A 25 15.483 5.408 -4.418 1.00 0.00 C ATOM 406 CG LYS A 25 16.621 6.427 -4.560 1.00 0.00 C ATOM 407 CD LYS A 25 16.842 7.159 -3.228 1.00 0.00 C ATOM 408 CE LYS A 25 18.344 7.263 -2.934 1.00 0.00 C ATOM 409 NZ LYS A 25 18.892 5.910 -2.633 1.00 0.00 N ATOM 0 H LYS A 25 14.310 3.090 -4.417 1.00 0.00 H new ATOM 0 HA LYS A 25 17.080 4.021 -4.052 1.00 0.00 H new ATOM 0 HB2 LYS A 25 15.048 5.194 -5.394 1.00 0.00 H new ATOM 0 HB3 LYS A 25 14.687 5.820 -3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.538 5.921 -4.862 1.00 0.00 H new ATOM 0 HG3 LYS A 25 16.381 7.146 -5.344 1.00 0.00 H new ATOM 0 HD2 LYS A 25 16.401 8.155 -3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.341 6.624 -2.421 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.863 7.694 -3.790 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.514 7.931 -2.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.929 5.962 -2.568 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.505 5.572 -1.729 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.625 5.251 -3.392 1.00 0.00 H new ATOM 423 N ALA A 26 16.826 3.561 -1.573 1.00 0.00 N ATOM 424 CA ALA A 26 16.800 3.550 -0.118 1.00 0.00 C ATOM 425 C ALA A 26 17.558 4.752 0.425 1.00 0.00 C ATOM 426 O ALA A 26 18.295 5.350 -0.331 1.00 0.00 O ATOM 427 CB ALA A 26 17.433 2.261 0.409 1.00 0.00 C ATOM 428 OXT ALA A 26 17.395 5.055 1.589 1.00 0.00 O ATOM 0 H ALA A 26 17.612 3.061 -1.988 1.00 0.00 H new ATOM 0 HA ALA A 26 15.763 3.600 0.215 1.00 0.00 H new ATOM 0 HB1 ALA A 26 17.409 2.263 1.499 1.00 0.00 H new ATOM 0 HB2 ALA A 26 16.875 1.402 0.035 1.00 0.00 H new ATOM 0 HB3 ALA A 26 18.467 2.198 0.069 1.00 0.00 H new TER 434 ALA A 26