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+ -119:sc= -0.07 (180deg=-0.494) USER MOD Single : A 1 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.3) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= 0.544 (180deg=-0.916) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.881 F(o=-2.3,f=-0.88) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.635 F(o=-1.6!,f=-0.64) USER MOD Single : A 14 HIS : no HD1:sc= -1.59! C(o=-1.6!,f=-5.4!) USER MOD Single : A 18 HIS : no HE2:sc= -6.59! C(o=-6.6!,f=-9!) USER MOD Single : A 24 LYS NZ :NH3+ 154:sc=-0.00973 (180deg=-0.819) USER MOD Single : A 25 LYS NZ :NH3+ 161:sc= 0.783 (180deg=0.462) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.304 0.547 15.358 1.00 0.00 N ATOM 2 CA LYS A 1 8.023 0.918 16.022 1.00 0.00 C ATOM 3 C LYS A 1 6.867 0.374 15.187 1.00 0.00 C ATOM 4 O LYS A 1 6.011 1.136 14.733 1.00 0.00 O ATOM 5 CB LYS A 1 7.915 2.446 16.139 1.00 0.00 C ATOM 6 CG LYS A 1 8.980 2.975 17.110 1.00 0.00 C ATOM 7 CD LYS A 1 8.333 3.319 18.453 1.00 0.00 C ATOM 8 CE LYS A 1 9.191 4.357 19.188 1.00 0.00 C ATOM 9 NZ LYS A 1 10.594 3.873 19.292 1.00 0.00 N ATOM 0 H1 LYS A 1 9.865 -0.052 15.997 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.102 0.025 14.482 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.840 1.409 15.132 1.00 0.00 H new ATOM 0 HA LYS A 1 7.988 0.492 17.025 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.045 2.904 15.159 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.921 2.723 16.491 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.759 2.226 17.253 1.00 0.00 H new ATOM 0 HG3 LYS A 1 9.461 3.859 16.691 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.328 3.710 18.294 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.233 2.420 19.061 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.164 5.307 18.655 1.00 0.00 H new ATOM 0 HE3 LYS A 1 8.785 4.538 20.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.106 4.442 19.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.596 2.875 19.585 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 11.062 3.963 18.368 1.00 0.00 H new ATOM 25 N LYS A 2 6.857 -0.944 14.984 1.00 0.00 N ATOM 26 CA LYS A 2 5.813 -1.595 14.191 1.00 0.00 C ATOM 27 C LYS A 2 5.841 -1.081 12.753 1.00 0.00 C ATOM 28 O LYS A 2 6.416 -0.029 12.466 1.00 0.00 O ATOM 29 CB LYS A 2 4.422 -1.339 14.811 1.00 0.00 C ATOM 30 CG LYS A 2 3.350 -1.387 13.713 1.00 0.00 C ATOM 31 CD LYS A 2 1.974 -1.046 14.288 1.00 0.00 C ATOM 32 CE LYS A 2 1.035 -0.611 13.148 1.00 0.00 C ATOM 33 NZ LYS A 2 1.434 -1.283 11.875 1.00 0.00 N ATOM 0 H LYS A 2 7.560 -1.582 15.358 1.00 0.00 H new ATOM 0 HA LYS A 2 6.005 -2.668 14.189 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.209 -2.088 15.573 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.407 -0.368 15.306 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.603 -0.684 12.920 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.326 -2.380 13.264 1.00 0.00 H new ATOM 0 HD2 LYS A 2 1.559 -1.911 14.805 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.063 -0.248 15.025 1.00 0.00 H new ATOM 0 HE2 LYS A 2 0.005 -0.866 13.397 1.00 0.00 H new ATOM 0 HE3 LYS A 2 1.075 0.471 13.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.635 -1.268 11.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.243 -0.781 11.456 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 1.702 -2.268 12.072 1.00 0.00 H new ATOM 47 N ALA A 3 5.188 -1.812 11.857 1.00 0.00 N ATOM 48 CA ALA A 3 5.114 -1.393 10.471 1.00 0.00 C ATOM 49 C ALA A 3 4.276 -0.123 10.408 1.00 0.00 C ATOM 50 O ALA A 3 3.045 -0.186 10.379 1.00 0.00 O ATOM 51 CB ALA A 3 4.473 -2.486 9.617 1.00 0.00 C ATOM 0 H ALA A 3 4.708 -2.688 12.066 1.00 0.00 H new ATOM 0 HA ALA A 3 6.116 -1.207 10.083 1.00 0.00 H new ATOM 0 HB1 ALA A 3 4.425 -2.156 8.579 1.00 0.00 H new ATOM 0 HB2 ALA A 3 5.071 -3.395 9.681 1.00 0.00 H new ATOM 0 HB3 ALA A 3 3.465 -2.688 9.981 1.00 0.00 H new ATOM 57 N LEU A 4 4.945 1.022 10.426 1.00 0.00 N ATOM 58 CA LEU A 4 4.259 2.308 10.400 1.00 0.00 C ATOM 59 C LEU A 4 5.129 3.343 9.709 1.00 0.00 C ATOM 60 O LEU A 4 4.779 3.868 8.654 1.00 0.00 O ATOM 61 CB LEU A 4 3.945 2.768 11.832 1.00 0.00 C ATOM 62 CG LEU A 4 3.312 4.168 11.805 1.00 0.00 C ATOM 63 CD1 LEU A 4 1.929 4.102 11.153 1.00 0.00 C ATOM 64 CD2 LEU A 4 3.175 4.688 13.238 1.00 0.00 C ATOM 0 H LEU A 4 5.962 1.087 10.459 1.00 0.00 H new ATOM 0 HA LEU A 4 3.325 2.198 9.849 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.266 2.062 12.309 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.858 2.784 12.427 1.00 0.00 H new ATOM 0 HG LEU A 4 3.948 4.840 11.228 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.486 5.098 11.137 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.025 3.732 10.132 1.00 0.00 H new ATOM 0 HD13 LEU A 4 1.289 3.429 11.724 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.726 5.681 13.223 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.541 4.012 13.811 1.00 0.00 H new ATOM 0 HD23 LEU A 4 4.160 4.742 13.701 1.00 0.00 H new ATOM 76 N LEU A 5 6.270 3.625 10.317 1.00 0.00 N ATOM 77 CA LEU A 5 7.206 4.600 9.757 1.00 0.00 C ATOM 78 C LEU A 5 7.382 4.348 8.273 1.00 0.00 C ATOM 79 O LEU A 5 7.372 5.277 7.466 1.00 0.00 O ATOM 80 CB LEU A 5 8.569 4.528 10.462 1.00 0.00 C ATOM 81 CG LEU A 5 8.434 3.860 11.836 1.00 0.00 C ATOM 82 CD1 LEU A 5 9.808 3.794 12.501 1.00 0.00 C ATOM 83 CD2 LEU A 5 7.485 4.665 12.732 1.00 0.00 C ATOM 0 H LEU A 5 6.574 3.199 11.193 1.00 0.00 H new ATOM 0 HA LEU A 5 6.794 5.597 9.913 1.00 0.00 H new ATOM 0 HB2 LEU A 5 9.273 3.967 9.847 1.00 0.00 H new ATOM 0 HB3 LEU A 5 8.977 5.532 10.579 1.00 0.00 H new ATOM 0 HG LEU A 5 8.031 2.856 11.701 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.717 3.320 13.478 1.00 0.00 H new ATOM 0 HD12 LEU A 5 10.487 3.212 11.877 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.202 4.803 12.623 1.00 0.00 H new ATOM 0 HD21 LEU A 5 7.400 4.177 13.703 1.00 0.00 H new ATOM 0 HD22 LEU A 5 7.878 5.673 12.865 1.00 0.00 H new ATOM 0 HD23 LEU A 5 6.501 4.718 12.265 1.00 0.00 H new ATOM 95 N ALA A 6 7.522 3.085 7.923 1.00 0.00 N ATOM 96 CA ALA A 6 7.683 2.704 6.529 1.00 0.00 C ATOM 97 C ALA A 6 6.517 3.240 5.714 1.00 0.00 C ATOM 98 O ALA A 6 6.701 3.829 4.649 1.00 0.00 O ATOM 99 CB ALA A 6 7.743 1.182 6.404 1.00 0.00 C ATOM 0 H ALA A 6 7.528 2.305 8.580 1.00 0.00 H new ATOM 0 HA ALA A 6 8.614 3.127 6.151 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.864 0.907 5.356 1.00 0.00 H new ATOM 0 HB2 ALA A 6 8.588 0.803 6.978 1.00 0.00 H new ATOM 0 HB3 ALA A 6 6.820 0.749 6.789 1.00 0.00 H new ATOM 105 N LEU A 7 5.318 3.045 6.240 1.00 0.00 N ATOM 106 CA LEU A 7 4.112 3.526 5.573 1.00 0.00 C ATOM 107 C LEU A 7 4.110 5.041 5.598 1.00 0.00 C ATOM 108 O LEU A 7 3.835 5.704 4.600 1.00 0.00 O ATOM 109 CB LEU A 7 2.850 3.009 6.280 1.00 0.00 C ATOM 110 CG LEU A 7 3.130 1.654 6.940 1.00 0.00 C ATOM 111 CD1 LEU A 7 1.863 1.150 7.633 1.00 0.00 C ATOM 112 CD2 LEU A 7 3.562 0.641 5.876 1.00 0.00 C ATOM 0 H LEU A 7 5.151 2.560 7.122 1.00 0.00 H new ATOM 0 HA LEU A 7 4.108 3.159 4.547 1.00 0.00 H new ATOM 0 HB2 LEU A 7 2.526 3.728 7.032 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.036 2.910 5.561 1.00 0.00 H new ATOM 0 HG LEU A 7 3.927 1.771 7.675 1.00 0.00 H new ATOM 0 HD11 LEU A 7 2.063 0.187 8.102 1.00 0.00 H new ATOM 0 HD12 LEU A 7 1.555 1.867 8.394 1.00 0.00 H new ATOM 0 HD13 LEU A 7 1.066 1.037 6.898 1.00 0.00 H new ATOM 0 HD21 LEU A 7 3.760 -0.321 6.349 1.00 0.00 H new ATOM 0 HD22 LEU A 7 2.767 0.526 5.139 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.467 0.996 5.382 1.00 0.00 H new ATOM 124 N ALA A 8 4.439 5.571 6.762 1.00 0.00 N ATOM 125 CA ALA A 8 4.505 7.013 6.961 1.00 0.00 C ATOM 126 C ALA A 8 5.459 7.621 5.954 1.00 0.00 C ATOM 127 O ALA A 8 5.124 8.566 5.242 1.00 0.00 O ATOM 128 CB ALA A 8 5.010 7.321 8.369 1.00 0.00 C ATOM 0 H ALA A 8 4.667 5.022 7.591 1.00 0.00 H new ATOM 0 HA ALA A 8 3.508 7.434 6.830 1.00 0.00 H new ATOM 0 HB1 ALA A 8 5.057 8.401 8.511 1.00 0.00 H new ATOM 0 HB2 ALA A 8 4.330 6.888 9.102 1.00 0.00 H new ATOM 0 HB3 ALA A 8 6.004 6.894 8.500 1.00 0.00 H new ATOM 134 N LEU A 9 6.649 7.065 5.926 1.00 0.00 N ATOM 135 CA LEU A 9 7.693 7.529 5.024 1.00 0.00 C ATOM 136 C LEU A 9 7.180 7.602 3.593 1.00 0.00 C ATOM 137 O LEU A 9 7.165 8.675 2.987 1.00 0.00 O ATOM 138 CB LEU A 9 8.909 6.594 5.098 1.00 0.00 C ATOM 139 CG LEU A 9 9.978 7.052 4.100 1.00 0.00 C ATOM 140 CD1 LEU A 9 10.468 8.455 4.467 1.00 0.00 C ATOM 141 CD2 LEU A 9 11.157 6.080 4.136 1.00 0.00 C ATOM 0 H LEU A 9 6.925 6.284 6.521 1.00 0.00 H new ATOM 0 HA LEU A 9 7.992 8.530 5.334 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.318 6.594 6.108 1.00 0.00 H new ATOM 0 HB3 LEU A 9 8.606 5.571 4.876 1.00 0.00 H new ATOM 0 HG LEU A 9 9.547 7.072 3.099 1.00 0.00 H new ATOM 0 HD11 LEU A 9 11.228 8.773 3.753 1.00 0.00 H new ATOM 0 HD12 LEU A 9 9.630 9.152 4.440 1.00 0.00 H new ATOM 0 HD13 LEU A 9 10.896 8.440 5.469 1.00 0.00 H new ATOM 0 HD21 LEU A 9 11.918 6.405 3.426 1.00 0.00 H new ATOM 0 HD22 LEU A 9 11.582 6.060 5.140 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.813 5.081 3.868 1.00 0.00 H new ATOM 153 N HIS A 10 6.768 6.466 3.055 1.00 0.00 N ATOM 154 CA HIS A 10 6.265 6.438 1.689 1.00 0.00 C ATOM 155 C HIS A 10 5.001 5.603 1.550 1.00 0.00 C ATOM 156 O HIS A 10 5.043 4.392 1.318 1.00 0.00 O ATOM 157 CB HIS A 10 7.346 5.939 0.732 1.00 0.00 C ATOM 158 CG HIS A 10 8.049 7.135 0.132 1.00 0.00 C ATOM 159 ND1 HIS A 10 7.674 8.457 0.013 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 9.315 7.050 -0.423 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 8.693 9.179 -0.601 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 9.657 8.286 -0.844 1.00 0.00 N flip ATOM 0 H HIS A 10 6.770 5.565 3.532 1.00 0.00 H new ATOM 0 HA HIS A 10 5.999 7.462 1.426 1.00 0.00 H new ATOM 0 HB2 HIS A 10 8.059 5.308 1.263 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.903 5.327 -0.054 1.00 0.00 H new ATOM 0 HD2 HIS A 10 9.918 6.158 -0.504 1.00 0.00 H new ATOM 0 HE1 HIS A 10 8.703 10.234 -0.832 1.00 0.00 H new ATOM 0 HE2 HIS A 10 10.544 8.511 -1.294 1.00 0.00 H new ATOM 171 N HIS A 11 3.884 6.297 1.668 1.00 0.00 N ATOM 172 CA HIS A 11 2.555 5.704 1.548 1.00 0.00 C ATOM 173 C HIS A 11 2.051 5.861 0.114 1.00 0.00 C ATOM 174 O HIS A 11 0.843 5.857 -0.133 1.00 0.00 O ATOM 175 CB HIS A 11 1.608 6.463 2.482 1.00 0.00 C ATOM 176 CG HIS A 11 1.973 7.918 2.397 1.00 0.00 C ATOM 177 ND1 HIS A 11 2.796 8.698 3.168 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 1.559 8.724 1.345 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 2.905 9.966 2.602 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 2.144 9.927 1.507 1.00 0.00 N flip ATOM 0 H HIS A 11 3.869 7.300 1.852 1.00 0.00 H new ATOM 0 HA HIS A 11 2.595 4.646 1.807 1.00 0.00 H new ATOM 0 HB2 HIS A 11 0.570 6.309 2.186 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.705 6.101 3.506 1.00 0.00 H new ATOM 0 HD1 HIS A 11 3.258 8.396 4.026 1.00 0.00 H new ATOM 0 HD2 HIS A 11 0.892 8.439 0.545 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.482 10.801 2.971 1.00 0.00 H new ATOM 189 N LEU A 12 2.976 6.030 -0.823 1.00 0.00 N ATOM 190 CA LEU A 12 2.601 6.225 -2.217 1.00 0.00 C ATOM 191 C LEU A 12 2.078 4.943 -2.833 1.00 0.00 C ATOM 192 O LEU A 12 0.889 4.817 -3.117 1.00 0.00 O ATOM 193 CB LEU A 12 3.804 6.732 -3.017 1.00 0.00 C ATOM 194 CG LEU A 12 4.089 8.187 -2.628 1.00 0.00 C ATOM 195 CD1 LEU A 12 5.590 8.385 -2.421 1.00 0.00 C ATOM 196 CD2 LEU A 12 3.604 9.120 -3.740 1.00 0.00 C ATOM 0 H LEU A 12 3.980 6.036 -0.646 1.00 0.00 H new ATOM 0 HA LEU A 12 1.803 6.967 -2.249 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.677 6.111 -2.816 1.00 0.00 H new ATOM 0 HB3 LEU A 12 3.601 6.661 -4.086 1.00 0.00 H new ATOM 0 HG LEU A 12 3.563 8.417 -1.701 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.786 9.421 -2.145 1.00 0.00 H new ATOM 0 HD12 LEU A 12 5.938 7.726 -1.626 1.00 0.00 H new ATOM 0 HD13 LEU A 12 6.119 8.150 -3.345 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.807 10.154 -3.462 1.00 0.00 H new ATOM 0 HD22 LEU A 12 4.127 8.884 -4.667 1.00 0.00 H new ATOM 0 HD23 LEU A 12 2.532 8.987 -3.884 1.00 0.00 H new ATOM 208 N ALA A 13 2.981 4.008 -3.055 1.00 0.00 N ATOM 209 CA ALA A 13 2.611 2.733 -3.666 1.00 0.00 C ATOM 210 C ALA A 13 2.326 1.667 -2.616 1.00 0.00 C ATOM 211 O ALA A 13 1.490 0.792 -2.823 1.00 0.00 O ATOM 212 CB ALA A 13 3.737 2.247 -4.583 1.00 0.00 C ATOM 0 H ALA A 13 3.971 4.099 -2.826 1.00 0.00 H new ATOM 0 HA ALA A 13 1.701 2.897 -4.243 1.00 0.00 H new ATOM 0 HB1 ALA A 13 3.454 1.296 -5.035 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.911 2.984 -5.367 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.649 2.115 -4.001 1.00 0.00 H new ATOM 218 N HIS A 14 3.062 1.733 -1.512 1.00 0.00 N ATOM 219 CA HIS A 14 2.945 0.767 -0.412 1.00 0.00 C ATOM 220 C HIS A 14 3.608 -0.528 -0.827 1.00 0.00 C ATOM 221 O HIS A 14 4.384 -1.132 -0.088 1.00 0.00 O ATOM 222 CB HIS A 14 1.482 0.484 -0.059 1.00 0.00 C ATOM 223 CG HIS A 14 0.834 1.725 0.490 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.281 1.770 1.761 1.00 0.00 N ATOM 225 CD2 HIS A 14 0.642 2.974 -0.045 1.00 0.00 C ATOM 226 CE1 HIS A 14 -0.211 3.007 1.943 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.016 3.782 0.874 1.00 0.00 N ATOM 0 H HIS A 14 3.760 2.458 -1.349 1.00 0.00 H new ATOM 0 HA HIS A 14 3.430 1.192 0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.945 0.145 -0.945 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.426 -0.320 0.675 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.955 3.282 -1.032 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.705 3.335 2.846 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -0.291 4.757 0.757 1.00 0.00 H new ATOM 236 N LEU A 15 3.307 -0.907 -2.042 1.00 0.00 N ATOM 237 CA LEU A 15 3.859 -2.115 -2.636 1.00 0.00 C ATOM 238 C LEU A 15 5.336 -1.911 -2.860 1.00 0.00 C ATOM 239 O LEU A 15 6.122 -2.856 -2.906 1.00 0.00 O ATOM 240 CB LEU A 15 3.168 -2.384 -3.976 1.00 0.00 C ATOM 241 CG LEU A 15 2.954 -3.886 -4.180 1.00 0.00 C ATOM 242 CD1 LEU A 15 4.265 -4.647 -3.961 1.00 0.00 C ATOM 243 CD2 LEU A 15 1.896 -4.402 -3.197 1.00 0.00 C ATOM 0 H LEU A 15 2.673 -0.393 -2.654 1.00 0.00 H new ATOM 0 HA LEU A 15 3.699 -2.966 -1.974 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.209 -1.867 -4.007 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.772 -1.983 -4.790 1.00 0.00 H new ATOM 0 HG LEU A 15 2.613 -4.051 -5.202 1.00 0.00 H new ATOM 0 HD11 LEU A 15 4.096 -5.713 -4.110 1.00 0.00 H new ATOM 0 HD12 LEU A 15 5.013 -4.296 -4.672 1.00 0.00 H new ATOM 0 HD13 LEU A 15 4.621 -4.474 -2.945 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.749 -5.471 -3.348 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.231 -4.223 -2.175 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.955 -3.879 -3.368 1.00 0.00 H new ATOM 255 N ALA A 16 5.685 -0.658 -3.003 1.00 0.00 N ATOM 256 CA ALA A 16 7.063 -0.278 -3.228 1.00 0.00 C ATOM 257 C ALA A 16 7.718 0.161 -1.925 1.00 0.00 C ATOM 258 O ALA A 16 8.892 -0.085 -1.703 1.00 0.00 O ATOM 259 CB ALA A 16 7.120 0.865 -4.244 1.00 0.00 C ATOM 0 H ALA A 16 5.031 0.124 -2.968 1.00 0.00 H new ATOM 0 HA ALA A 16 7.605 -1.141 -3.616 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.158 1.150 -4.413 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.676 0.538 -5.184 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.566 1.721 -3.860 1.00 0.00 H new ATOM 265 N LEU A 17 6.938 0.814 -1.073 1.00 0.00 N ATOM 266 CA LEU A 17 7.432 1.316 0.213 1.00 0.00 C ATOM 267 C LEU A 17 8.487 0.396 0.796 1.00 0.00 C ATOM 268 O LEU A 17 9.533 0.837 1.272 1.00 0.00 O ATOM 269 CB LEU A 17 6.252 1.481 1.191 1.00 0.00 C ATOM 270 CG LEU A 17 6.045 0.231 2.069 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.073 0.206 3.209 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.636 0.269 2.677 1.00 0.00 C ATOM 0 H LEU A 17 5.953 1.012 -1.247 1.00 0.00 H new ATOM 0 HA LEU A 17 7.901 2.286 0.050 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.430 2.346 1.830 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.341 1.682 0.628 1.00 0.00 H new ATOM 0 HG LEU A 17 6.169 -0.658 1.451 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.916 -0.682 3.821 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.079 0.185 2.791 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.955 1.097 3.825 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.484 -0.613 3.299 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.527 1.166 3.286 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.895 0.281 1.878 1.00 0.00 H new ATOM 284 N HIS A 18 8.192 -0.875 0.757 1.00 0.00 N ATOM 285 CA HIS A 18 9.103 -1.878 1.296 1.00 0.00 C ATOM 286 C HIS A 18 10.181 -2.222 0.291 1.00 0.00 C ATOM 287 O HIS A 18 11.373 -2.232 0.609 1.00 0.00 O ATOM 288 CB HIS A 18 8.314 -3.120 1.674 1.00 0.00 C ATOM 289 CG HIS A 18 7.890 -3.856 0.438 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.570 -4.965 -0.042 1.00 0.00 N ATOM 291 CD2 HIS A 18 6.850 -3.644 -0.427 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.934 -5.370 -1.157 1.00 0.00 C ATOM 293 NE2 HIS A 18 6.880 -4.602 -1.434 1.00 0.00 N ATOM 0 H HIS A 18 7.331 -1.252 0.360 1.00 0.00 H new ATOM 0 HA HIS A 18 9.591 -1.474 2.183 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.923 -3.770 2.303 1.00 0.00 H new ATOM 0 HB3 HIS A 18 7.438 -2.840 2.259 1.00 0.00 H new ATOM 0 HD1 HIS A 18 9.398 -5.394 0.372 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.119 -2.854 -0.340 1.00 0.00 H new ATOM 0 HE1 HIS A 18 8.241 -6.215 -1.755 1.00 0.00 H new ATOM 302 N LEU A 19 9.743 -2.490 -0.922 1.00 0.00 N ATOM 303 CA LEU A 19 10.666 -2.824 -1.997 1.00 0.00 C ATOM 304 C LEU A 19 11.655 -1.687 -2.165 1.00 0.00 C ATOM 305 O LEU A 19 12.805 -1.883 -2.564 1.00 0.00 O ATOM 306 CB LEU A 19 9.889 -3.045 -3.301 1.00 0.00 C ATOM 307 CG LEU A 19 10.847 -3.524 -4.396 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.187 -4.640 -5.208 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.192 -2.355 -5.326 1.00 0.00 C ATOM 0 H LEU A 19 8.759 -2.484 -1.191 1.00 0.00 H new ATOM 0 HA LEU A 19 11.202 -3.741 -1.753 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.101 -3.782 -3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.404 -2.119 -3.608 1.00 0.00 H new ATOM 0 HG LEU A 19 11.758 -3.903 -3.933 1.00 0.00 H new ATOM 0 HD11 LEU A 19 10.872 -4.978 -5.986 1.00 0.00 H new ATOM 0 HD12 LEU A 19 9.945 -5.475 -4.550 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.273 -4.264 -5.668 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.874 -2.698 -6.104 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.280 -1.974 -5.785 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.668 -1.561 -4.751 1.00 0.00 H new ATOM 321 N ALA A 20 11.187 -0.496 -1.830 1.00 0.00 N ATOM 322 CA ALA A 20 12.008 0.701 -1.921 1.00 0.00 C ATOM 323 C ALA A 20 13.005 0.725 -0.785 1.00 0.00 C ATOM 324 O ALA A 20 14.214 0.751 -1.002 1.00 0.00 O ATOM 325 CB ALA A 20 11.134 1.961 -1.862 1.00 0.00 C ATOM 0 H ALA A 20 10.239 -0.332 -1.491 1.00 0.00 H new ATOM 0 HA ALA A 20 12.538 0.685 -2.873 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.766 2.846 -1.932 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.428 1.953 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.586 1.980 -0.920 1.00 0.00 H new ATOM 331 N LEU A 21 12.488 0.706 0.431 1.00 0.00 N ATOM 332 CA LEU A 21 13.339 0.715 1.614 1.00 0.00 C ATOM 333 C LEU A 21 14.400 -0.358 1.483 1.00 0.00 C ATOM 334 O LEU A 21 15.558 -0.164 1.854 1.00 0.00 O ATOM 335 CB LEU A 21 12.497 0.459 2.871 1.00 0.00 C ATOM 336 CG LEU A 21 12.343 1.758 3.666 1.00 0.00 C ATOM 337 CD1 LEU A 21 13.720 2.255 4.118 1.00 0.00 C ATOM 338 CD2 LEU A 21 11.670 2.821 2.786 1.00 0.00 C ATOM 0 H LEU A 21 11.487 0.684 0.628 1.00 0.00 H new ATOM 0 HA LEU A 21 13.817 1.691 1.702 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.516 0.075 2.591 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.972 -0.302 3.489 1.00 0.00 H new ATOM 0 HG LEU A 21 11.725 1.573 4.545 1.00 0.00 H new ATOM 0 HD11 LEU A 21 13.605 3.180 4.683 1.00 0.00 H new ATOM 0 HD12 LEU A 21 14.190 1.500 4.748 1.00 0.00 H new ATOM 0 HD13 LEU A 21 14.345 2.439 3.244 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.560 3.746 3.352 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.284 3.006 1.905 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.687 2.467 2.475 1.00 0.00 H new ATOM 350 N ALA A 22 13.984 -1.492 0.956 1.00 0.00 N ATOM 351 CA ALA A 22 14.883 -2.620 0.769 1.00 0.00 C ATOM 352 C ALA A 22 16.076 -2.230 -0.093 1.00 0.00 C ATOM 353 O ALA A 22 17.224 -2.499 0.259 1.00 0.00 O ATOM 354 CB ALA A 22 14.135 -3.780 0.112 1.00 0.00 C ATOM 0 H ALA A 22 13.026 -1.660 0.648 1.00 0.00 H new ATOM 0 HA ALA A 22 15.249 -2.928 1.748 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.815 -4.621 -0.025 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.305 -4.085 0.749 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.751 -3.463 -0.858 1.00 0.00 H new ATOM 360 N LEU A 23 15.792 -1.608 -1.222 1.00 0.00 N ATOM 361 CA LEU A 23 16.844 -1.191 -2.148 1.00 0.00 C ATOM 362 C LEU A 23 17.444 0.144 -1.737 1.00 0.00 C ATOM 363 O LEU A 23 18.662 0.318 -1.725 1.00 0.00 O ATOM 364 CB LEU A 23 16.266 -1.061 -3.558 1.00 0.00 C ATOM 365 CG LEU A 23 15.568 -2.362 -3.956 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.867 -2.166 -5.299 1.00 0.00 C ATOM 367 CD2 LEU A 23 16.602 -3.484 -4.085 1.00 0.00 C ATOM 0 H LEU A 23 14.846 -1.378 -1.525 1.00 0.00 H new ATOM 0 HA LEU A 23 17.628 -1.948 -2.128 1.00 0.00 H new ATOM 0 HB2 LEU A 23 15.559 -0.232 -3.596 1.00 0.00 H new ATOM 0 HB3 LEU A 23 17.062 -0.833 -4.267 1.00 0.00 H new ATOM 0 HG LEU A 23 14.837 -2.630 -3.193 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.368 -3.091 -5.587 1.00 0.00 H new ATOM 0 HD12 LEU A 23 14.130 -1.368 -5.212 1.00 0.00 H new ATOM 0 HD13 LEU A 23 15.603 -1.899 -6.058 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.101 -4.410 -4.369 1.00 0.00 H new ATOM 0 HD22 LEU A 23 17.334 -3.219 -4.848 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.108 -3.624 -3.130 1.00 0.00 H new ATOM 379 N LYS A 24 16.573 1.081 -1.431 1.00 0.00 N ATOM 380 CA LYS A 24 16.995 2.426 -1.044 1.00 0.00 C ATOM 381 C LYS A 24 17.878 2.404 0.196 1.00 0.00 C ATOM 382 O LYS A 24 18.958 2.994 0.206 1.00 0.00 O ATOM 383 CB LYS A 24 15.769 3.307 -0.783 1.00 0.00 C ATOM 384 CG LYS A 24 16.207 4.771 -0.627 1.00 0.00 C ATOM 385 CD LYS A 24 16.314 5.127 0.865 1.00 0.00 C ATOM 386 CE LYS A 24 17.465 6.119 1.090 1.00 0.00 C ATOM 387 NZ LYS A 24 17.388 7.201 0.067 1.00 0.00 N ATOM 0 H LYS A 24 15.562 0.943 -1.440 1.00 0.00 H new ATOM 0 HA LYS A 24 17.578 2.838 -1.868 1.00 0.00 H new ATOM 0 HB2 LYS A 24 15.061 3.215 -1.607 1.00 0.00 H new ATOM 0 HB3 LYS A 24 15.255 2.973 0.118 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.168 4.927 -1.117 1.00 0.00 H new ATOM 0 HG3 LYS A 24 15.489 5.429 -1.117 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.376 5.562 1.211 1.00 0.00 H new ATOM 0 HD3 LYS A 24 16.482 4.224 1.451 1.00 0.00 H new ATOM 0 HE2 LYS A 24 17.404 6.544 2.092 1.00 0.00 H new ATOM 0 HE3 LYS A 24 18.423 5.604 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 17.835 8.063 0.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 17.884 6.899 -0.796 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.391 7.397 -0.157 1.00 0.00 H new ATOM 401 N LYS A 25 17.412 1.746 1.241 1.00 0.00 N ATOM 402 CA LYS A 25 18.173 1.682 2.484 1.00 0.00 C ATOM 403 C LYS A 25 19.197 0.557 2.437 1.00 0.00 C ATOM 404 O LYS A 25 19.158 -0.303 1.550 1.00 0.00 O ATOM 405 CB LYS A 25 17.236 1.475 3.681 1.00 0.00 C ATOM 406 CG LYS A 25 17.851 2.110 4.932 1.00 0.00 C ATOM 407 CD LYS A 25 18.155 1.019 5.971 1.00 0.00 C ATOM 408 CE LYS A 25 19.200 1.531 6.973 1.00 0.00 C ATOM 409 NZ LYS A 25 20.068 0.405 7.420 1.00 0.00 N ATOM 0 H LYS A 25 16.520 1.252 1.259 1.00 0.00 H new ATOM 0 HA LYS A 25 18.698 2.630 2.601 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.263 1.921 3.475 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.070 0.410 3.846 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.766 2.641 4.670 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.165 2.845 5.353 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.241 0.739 6.496 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.524 0.122 5.473 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.808 2.309 6.512 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.703 1.982 7.832 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.947 0.784 7.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.567 -0.155 8.139 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.296 -0.201 6.607 1.00 0.00 H new ATOM 423 N ALA A 26 20.110 0.571 3.403 1.00 0.00 N ATOM 424 CA ALA A 26 21.150 -0.443 3.489 1.00 0.00 C ATOM 425 C ALA A 26 20.739 -1.520 4.484 1.00 0.00 C ATOM 426 O ALA A 26 20.605 -2.655 4.083 1.00 0.00 O ATOM 427 CB ALA A 26 22.465 0.198 3.938 1.00 0.00 C ATOM 428 OXT ALA A 26 20.548 -1.184 5.636 1.00 0.00 O ATOM 0 H ALA A 26 20.149 1.277 4.138 1.00 0.00 H new ATOM 0 HA ALA A 26 21.289 -0.895 2.507 1.00 0.00 H new ATOM 0 HB1 ALA A 26 23.240 -0.566 4.000 1.00 0.00 H new ATOM 0 HB2 ALA A 26 22.764 0.959 3.217 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.330 0.658 4.917 1.00 0.00 H new TER 434 ALA A 26