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 Set 1.1: A 10 HIS : no HD1:sc= -0.211 X(o=-2.3,f=-2.4) USER MOD Set 1.2: A 11 HIS : no HD1:sc= -2.06 X(o=-2.3,f=-2.3) USER MOD Single : A 1 LYS N :NH3+ -137:sc= 0.0377 (180deg=-0.432) USER MOD Single : A 1 LYS NZ :NH3+ -159:sc= -0.32 (180deg=-1.6!) USER MOD Single : A 2 LYS NZ :NH3+ 146:sc= -0.141 (180deg=-1.3!) USER MOD Single : A 14 HIS : no HD1:sc= -1.2 K(o=-1.2,f=0.074) USER MOD Single : A 18 HIS : no HD1:sc= -7.19! C(o=-7.2!,f=-9.9!) USER MOD Single : A 24 LYS NZ :NH3+ -155:sc= -0.182 (180deg=-0.955) USER MOD Single : A 25 LYS NZ :NH3+ 140:sc= -2.74! (180deg=-6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.971 10.728 12.878 1.00 0.00 N ATOM 2 CA LYS A 1 14.123 9.928 11.633 1.00 0.00 C ATOM 3 C LYS A 1 15.165 10.598 10.737 1.00 0.00 C ATOM 4 O LYS A 1 15.670 11.675 11.060 1.00 0.00 O ATOM 5 CB LYS A 1 12.773 9.850 10.902 1.00 0.00 C ATOM 6 CG LYS A 1 11.705 9.196 11.799 1.00 0.00 C ATOM 7 CD LYS A 1 12.119 7.762 12.155 1.00 0.00 C ATOM 8 CE LYS A 1 10.876 6.879 12.354 1.00 0.00 C ATOM 9 NZ LYS A 1 9.741 7.700 12.859 1.00 0.00 N ATOM 0 H1 LYS A 1 13.926 10.089 13.698 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.785 11.367 12.981 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.096 11.287 12.827 1.00 0.00 H new ATOM 0 HA LYS A 1 14.449 8.917 11.878 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.451 10.851 10.615 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.884 9.275 9.983 1.00 0.00 H new ATOM 0 HG2 LYS A 1 11.576 9.782 12.709 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.743 9.188 11.286 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.743 7.349 11.362 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.720 7.765 13.064 1.00 0.00 H new ATOM 0 HE2 LYS A 1 10.602 6.406 11.411 1.00 0.00 H new ATOM 0 HE3 LYS A 1 11.098 6.078 13.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.043 7.082 13.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 10.095 8.396 13.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.291 8.197 12.064 1.00 0.00 H new ATOM 25 N LYS A 2 15.488 9.962 9.614 1.00 0.00 N ATOM 26 CA LYS A 2 16.471 10.516 8.684 1.00 0.00 C ATOM 27 C LYS A 2 16.007 10.290 7.243 1.00 0.00 C ATOM 28 O LYS A 2 14.924 10.740 6.862 1.00 0.00 O ATOM 29 CB LYS A 2 17.845 9.867 8.907 1.00 0.00 C ATOM 30 CG LYS A 2 18.484 10.419 10.189 1.00 0.00 C ATOM 31 CD LYS A 2 19.340 11.653 9.864 1.00 0.00 C ATOM 32 CE LYS A 2 20.675 11.572 10.614 1.00 0.00 C ATOM 33 NZ LYS A 2 21.400 10.329 10.228 1.00 0.00 N ATOM 0 H LYS A 2 15.088 9.069 9.326 1.00 0.00 H new ATOM 0 HA LYS A 2 16.562 11.587 8.865 1.00 0.00 H new ATOM 0 HB2 LYS A 2 17.738 8.785 8.981 1.00 0.00 H new ATOM 0 HB3 LYS A 2 18.493 10.065 8.053 1.00 0.00 H new ATOM 0 HG2 LYS A 2 17.707 10.684 10.906 1.00 0.00 H new ATOM 0 HG3 LYS A 2 19.101 9.652 10.656 1.00 0.00 H new ATOM 0 HD2 LYS A 2 19.519 11.710 8.790 1.00 0.00 H new ATOM 0 HD3 LYS A 2 18.808 12.561 10.148 1.00 0.00 H new ATOM 0 HE2 LYS A 2 21.285 12.445 10.383 1.00 0.00 H new ATOM 0 HE3 LYS A 2 20.499 11.581 11.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 22.424 10.510 10.229 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 21.181 9.574 10.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 21.101 10.034 9.276 1.00 0.00 H new ATOM 47 N ALA A 3 16.823 9.579 6.458 1.00 0.00 N ATOM 48 CA ALA A 3 16.495 9.290 5.058 1.00 0.00 C ATOM 49 C ALA A 3 15.042 8.852 4.911 1.00 0.00 C ATOM 50 O ALA A 3 14.442 9.005 3.844 1.00 0.00 O ATOM 51 CB ALA A 3 17.413 8.187 4.521 1.00 0.00 C ATOM 0 H ALA A 3 17.715 9.193 6.768 1.00 0.00 H new ATOM 0 HA ALA A 3 16.642 10.205 4.484 1.00 0.00 H new ATOM 0 HB1 ALA A 3 17.162 7.979 3.481 1.00 0.00 H new ATOM 0 HB2 ALA A 3 18.451 8.514 4.586 1.00 0.00 H new ATOM 0 HB3 ALA A 3 17.280 7.282 5.114 1.00 0.00 H new ATOM 57 N LEU A 4 14.486 8.316 5.987 1.00 0.00 N ATOM 58 CA LEU A 4 13.101 7.867 5.987 1.00 0.00 C ATOM 59 C LEU A 4 12.236 8.891 5.268 1.00 0.00 C ATOM 60 O LEU A 4 11.352 8.546 4.484 1.00 0.00 O ATOM 61 CB LEU A 4 12.621 7.683 7.433 1.00 0.00 C ATOM 62 CG LEU A 4 11.136 8.031 7.545 1.00 0.00 C ATOM 63 CD1 LEU A 4 10.519 7.209 8.659 1.00 0.00 C ATOM 64 CD2 LEU A 4 10.963 9.516 7.880 1.00 0.00 C ATOM 0 H LEU A 4 14.973 8.181 6.873 1.00 0.00 H new ATOM 0 HA LEU A 4 13.024 6.912 5.467 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.786 6.653 7.750 1.00 0.00 H new ATOM 0 HB3 LEU A 4 13.202 8.319 8.101 1.00 0.00 H new ATOM 0 HG LEU A 4 10.649 7.816 6.594 1.00 0.00 H new ATOM 0 HD11 LEU A 4 9.460 7.451 8.746 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.632 6.148 8.434 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.021 7.436 9.599 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.901 9.750 7.957 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.452 9.734 8.829 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.412 10.121 7.093 1.00 0.00 H new ATOM 76 N LEU A 5 12.516 10.150 5.544 1.00 0.00 N ATOM 77 CA LEU A 5 11.785 11.249 4.929 1.00 0.00 C ATOM 78 C LEU A 5 11.630 10.992 3.438 1.00 0.00 C ATOM 79 O LEU A 5 10.532 11.071 2.894 1.00 0.00 O ATOM 80 CB LEU A 5 12.530 12.573 5.152 1.00 0.00 C ATOM 81 CG LEU A 5 11.881 13.699 4.328 1.00 0.00 C ATOM 82 CD1 LEU A 5 10.411 13.861 4.727 1.00 0.00 C ATOM 83 CD2 LEU A 5 12.625 15.018 4.583 1.00 0.00 C ATOM 0 H LEU A 5 13.247 10.441 6.193 1.00 0.00 H new ATOM 0 HA LEU A 5 10.799 11.317 5.389 1.00 0.00 H new ATOM 0 HB2 LEU A 5 12.514 12.833 6.210 1.00 0.00 H new ATOM 0 HB3 LEU A 5 13.576 12.462 4.867 1.00 0.00 H new ATOM 0 HG LEU A 5 11.940 13.443 3.270 1.00 0.00 H new ATOM 0 HD11 LEU A 5 9.960 14.660 4.139 1.00 0.00 H new ATOM 0 HD12 LEU A 5 9.878 12.928 4.541 1.00 0.00 H new ATOM 0 HD13 LEU A 5 10.347 14.110 5.786 1.00 0.00 H new ATOM 0 HD21 LEU A 5 12.164 15.814 3.999 1.00 0.00 H new ATOM 0 HD22 LEU A 5 12.571 15.267 5.643 1.00 0.00 H new ATOM 0 HD23 LEU A 5 13.669 14.910 4.289 1.00 0.00 H new ATOM 95 N ALA A 6 12.739 10.676 2.795 1.00 0.00 N ATOM 96 CA ALA A 6 12.724 10.398 1.362 1.00 0.00 C ATOM 97 C ALA A 6 11.862 9.183 1.079 1.00 0.00 C ATOM 98 O ALA A 6 11.062 9.171 0.137 1.00 0.00 O ATOM 99 CB ALA A 6 14.145 10.150 0.843 1.00 0.00 C ATOM 0 H ALA A 6 13.657 10.605 3.234 1.00 0.00 H new ATOM 0 HA ALA A 6 12.310 11.266 0.849 1.00 0.00 H new ATOM 0 HB1 ALA A 6 14.111 9.945 -0.227 1.00 0.00 H new ATOM 0 HB2 ALA A 6 14.758 11.033 1.024 1.00 0.00 H new ATOM 0 HB3 ALA A 6 14.578 9.295 1.363 1.00 0.00 H new ATOM 105 N LEU A 7 12.025 8.171 1.912 1.00 0.00 N ATOM 106 CA LEU A 7 11.258 6.941 1.772 1.00 0.00 C ATOM 107 C LEU A 7 9.776 7.249 1.920 1.00 0.00 C ATOM 108 O LEU A 7 8.940 6.767 1.159 1.00 0.00 O ATOM 109 CB LEU A 7 11.706 5.931 2.842 1.00 0.00 C ATOM 110 CG LEU A 7 10.650 4.828 3.017 1.00 0.00 C ATOM 111 CD1 LEU A 7 10.546 4.016 1.724 1.00 0.00 C ATOM 112 CD2 LEU A 7 11.063 3.900 4.165 1.00 0.00 C ATOM 0 H LEU A 7 12.681 8.174 2.693 1.00 0.00 H new ATOM 0 HA LEU A 7 11.431 6.508 0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 7 12.660 5.488 2.555 1.00 0.00 H new ATOM 0 HB3 LEU A 7 11.865 6.444 3.791 1.00 0.00 H new ATOM 0 HG LEU A 7 9.686 5.282 3.245 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.798 3.233 1.845 1.00 0.00 H new ATOM 0 HD12 LEU A 7 10.254 4.673 0.904 1.00 0.00 H new ATOM 0 HD13 LEU A 7 11.512 3.563 1.500 1.00 0.00 H new ATOM 0 HD21 LEU A 7 10.314 3.118 4.288 1.00 0.00 H new ATOM 0 HD22 LEU A 7 12.027 3.446 3.937 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.142 4.475 5.087 1.00 0.00 H new ATOM 124 N ALA A 8 9.471 8.057 2.917 1.00 0.00 N ATOM 125 CA ALA A 8 8.096 8.454 3.198 1.00 0.00 C ATOM 126 C ALA A 8 7.581 9.402 2.128 1.00 0.00 C ATOM 127 O ALA A 8 6.505 9.213 1.561 1.00 0.00 O ATOM 128 CB ALA A 8 8.041 9.162 4.548 1.00 0.00 C ATOM 0 H ALA A 8 10.160 8.457 3.554 1.00 0.00 H new ATOM 0 HA ALA A 8 7.473 7.559 3.211 1.00 0.00 H new ATOM 0 HB1 ALA A 8 7.014 9.460 4.761 1.00 0.00 H new ATOM 0 HB2 ALA A 8 8.392 8.486 5.328 1.00 0.00 H new ATOM 0 HB3 ALA A 8 8.677 10.046 4.521 1.00 0.00 H new ATOM 134 N LEU A 9 8.366 10.433 1.897 1.00 0.00 N ATOM 135 CA LEU A 9 8.038 11.472 0.925 1.00 0.00 C ATOM 136 C LEU A 9 7.500 10.906 -0.389 1.00 0.00 C ATOM 137 O LEU A 9 6.321 11.060 -0.707 1.00 0.00 O ATOM 138 CB LEU A 9 9.290 12.317 0.643 1.00 0.00 C ATOM 139 CG LEU A 9 8.973 13.403 -0.394 1.00 0.00 C ATOM 140 CD1 LEU A 9 8.061 14.463 0.231 1.00 0.00 C ATOM 141 CD2 LEU A 9 10.274 14.063 -0.856 1.00 0.00 C ATOM 0 H LEU A 9 9.254 10.581 2.376 1.00 0.00 H new ATOM 0 HA LEU A 9 7.247 12.084 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 9 9.643 12.777 1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 9 10.094 11.678 0.278 1.00 0.00 H new ATOM 0 HG LEU A 9 8.469 12.949 -1.248 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.838 15.233 -0.508 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.133 13.996 0.560 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.562 14.916 1.086 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.049 14.834 -1.593 1.00 0.00 H new ATOM 0 HD22 LEU A 9 10.777 14.514 -0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 9 10.924 13.312 -1.304 1.00 0.00 H new ATOM 153 N HIS A 10 8.384 10.308 -1.170 1.00 0.00 N ATOM 154 CA HIS A 10 8.007 9.787 -2.486 1.00 0.00 C ATOM 155 C HIS A 10 7.313 8.427 -2.431 1.00 0.00 C ATOM 156 O HIS A 10 6.122 8.315 -2.715 1.00 0.00 O ATOM 157 CB HIS A 10 9.249 9.678 -3.378 1.00 0.00 C ATOM 158 CG HIS A 10 8.928 8.851 -4.590 1.00 0.00 C ATOM 159 ND1 HIS A 10 7.842 9.130 -5.403 1.00 0.00 N ATOM 160 CD2 HIS A 10 9.530 7.743 -5.132 1.00 0.00 C ATOM 161 CE1 HIS A 10 7.823 8.207 -6.383 1.00 0.00 C ATOM 162 NE2 HIS A 10 8.832 7.338 -6.265 1.00 0.00 N ATOM 0 H HIS A 10 9.364 10.169 -0.923 1.00 0.00 H new ATOM 0 HA HIS A 10 7.289 10.496 -2.899 1.00 0.00 H new ATOM 0 HB2 HIS A 10 9.580 10.671 -3.680 1.00 0.00 H new ATOM 0 HB3 HIS A 10 10.069 9.224 -2.822 1.00 0.00 H new ATOM 0 HD2 HIS A 10 10.412 7.259 -4.739 1.00 0.00 H new ATOM 0 HE1 HIS A 10 7.083 8.173 -7.169 1.00 0.00 H new ATOM 0 HE2 HIS A 10 9.044 6.548 -6.874 1.00 0.00 H new ATOM 171 N HIS A 11 8.084 7.397 -2.139 1.00 0.00 N ATOM 172 CA HIS A 11 7.568 6.025 -2.115 1.00 0.00 C ATOM 173 C HIS A 11 6.288 5.891 -1.288 1.00 0.00 C ATOM 174 O HIS A 11 6.327 5.498 -0.120 1.00 0.00 O ATOM 175 CB HIS A 11 8.636 5.082 -1.561 1.00 0.00 C ATOM 176 CG HIS A 11 9.936 5.317 -2.278 1.00 0.00 C ATOM 177 ND1 HIS A 11 10.288 4.618 -3.422 1.00 0.00 N ATOM 178 CD2 HIS A 11 10.980 6.170 -2.025 1.00 0.00 C ATOM 179 CE1 HIS A 11 11.498 5.057 -3.811 1.00 0.00 C ATOM 180 NE2 HIS A 11 11.965 6.008 -2.995 1.00 0.00 N ATOM 0 H HIS A 11 9.075 7.476 -1.913 1.00 0.00 H new ATOM 0 HA HIS A 11 7.320 5.757 -3.142 1.00 0.00 H new ATOM 0 HB2 HIS A 11 8.764 5.249 -0.491 1.00 0.00 H new ATOM 0 HB3 HIS A 11 8.322 4.046 -1.687 1.00 0.00 H new ATOM 0 HD2 HIS A 11 11.030 6.863 -1.198 1.00 0.00 H new ATOM 0 HE1 HIS A 11 12.028 4.687 -4.676 1.00 0.00 H new ATOM 0 HE2 HIS A 11 12.852 6.507 -3.068 1.00 0.00 H new ATOM 189 N LEU A 12 5.150 6.195 -1.906 1.00 0.00 N ATOM 190 CA LEU A 12 3.862 6.084 -1.221 1.00 0.00 C ATOM 191 C LEU A 12 3.314 4.675 -1.360 1.00 0.00 C ATOM 192 O LEU A 12 2.846 4.072 -0.393 1.00 0.00 O ATOM 193 CB LEU A 12 2.847 7.055 -1.829 1.00 0.00 C ATOM 194 CG LEU A 12 3.248 8.501 -1.535 1.00 0.00 C ATOM 195 CD1 LEU A 12 2.099 9.425 -1.936 1.00 0.00 C ATOM 196 CD2 LEU A 12 3.538 8.669 -0.042 1.00 0.00 C ATOM 0 H LEU A 12 5.091 6.518 -2.872 1.00 0.00 H new ATOM 0 HA LEU A 12 4.020 6.323 -0.169 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.786 6.900 -2.906 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.856 6.856 -1.422 1.00 0.00 H new ATOM 0 HG LEU A 12 4.145 8.752 -2.101 1.00 0.00 H new ATOM 0 HD11 LEU A 12 2.375 10.459 -1.730 1.00 0.00 H new ATOM 0 HD12 LEU A 12 1.893 9.309 -3.000 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.208 9.167 -1.364 1.00 0.00 H new ATOM 0 HD21 LEU A 12 3.823 9.702 0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.646 8.420 0.532 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.352 8.005 0.247 1.00 0.00 H new ATOM 208 N ALA A 13 3.354 4.187 -2.587 1.00 0.00 N ATOM 209 CA ALA A 13 2.840 2.856 -2.909 1.00 0.00 C ATOM 210 C ALA A 13 3.200 1.832 -1.842 1.00 0.00 C ATOM 211 O ALA A 13 4.311 1.829 -1.302 1.00 0.00 O ATOM 212 CB ALA A 13 3.379 2.386 -4.255 1.00 0.00 C ATOM 0 H ALA A 13 3.739 4.692 -3.386 1.00 0.00 H new ATOM 0 HA ALA A 13 1.754 2.938 -2.953 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.986 1.394 -4.478 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.069 3.083 -5.034 1.00 0.00 H new ATOM 0 HB3 ALA A 13 4.468 2.345 -4.217 1.00 0.00 H new ATOM 218 N HIS A 14 2.249 0.954 -1.568 1.00 0.00 N ATOM 219 CA HIS A 14 2.421 -0.103 -0.572 1.00 0.00 C ATOM 220 C HIS A 14 3.472 -1.110 -1.007 1.00 0.00 C ATOM 221 O HIS A 14 4.399 -1.433 -0.264 1.00 0.00 O ATOM 222 CB HIS A 14 1.099 -0.847 -0.370 1.00 0.00 C ATOM 223 CG HIS A 14 0.005 0.125 -0.018 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.580 0.158 1.238 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.628 1.101 -0.750 1.00 0.00 C ATOM 226 CE1 HIS A 14 -1.517 1.125 1.222 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.585 1.728 0.037 1.00 0.00 N ATOM 0 H HIS A 14 1.337 0.950 -2.025 1.00 0.00 H new ATOM 0 HA HIS A 14 2.743 0.370 0.356 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.836 -1.389 -1.278 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.207 -1.587 0.423 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.414 1.343 -1.780 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.138 1.380 2.068 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -2.208 2.489 -0.235 1.00 0.00 H new ATOM 236 N LEU A 15 3.298 -1.618 -2.209 1.00 0.00 N ATOM 237 CA LEU A 15 4.206 -2.614 -2.758 1.00 0.00 C ATOM 238 C LEU A 15 5.530 -1.990 -3.132 1.00 0.00 C ATOM 239 O LEU A 15 6.455 -2.682 -3.568 1.00 0.00 O ATOM 240 CB LEU A 15 3.587 -3.235 -4.002 1.00 0.00 C ATOM 241 CG LEU A 15 2.655 -4.389 -3.602 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.687 -4.691 -4.750 1.00 0.00 C ATOM 243 CD2 LEU A 15 3.490 -5.644 -3.306 1.00 0.00 C ATOM 0 H LEU A 15 2.532 -1.358 -2.831 1.00 0.00 H new ATOM 0 HA LEU A 15 4.377 -3.376 -1.998 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.029 -2.481 -4.556 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.371 -3.602 -4.664 1.00 0.00 H new ATOM 0 HG LEU A 15 2.092 -4.103 -2.714 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.027 -5.510 -4.464 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.092 -3.804 -4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.252 -4.974 -5.638 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.829 -6.463 -3.022 1.00 0.00 H new ATOM 0 HD22 LEU A 15 4.053 -5.925 -4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.182 -5.437 -2.489 1.00 0.00 H new ATOM 255 N ALA A 16 5.604 -0.686 -2.986 1.00 0.00 N ATOM 256 CA ALA A 16 6.811 0.041 -3.335 1.00 0.00 C ATOM 257 C ALA A 16 7.589 0.508 -2.106 1.00 0.00 C ATOM 258 O ALA A 16 8.789 0.269 -1.999 1.00 0.00 O ATOM 259 CB ALA A 16 6.449 1.250 -4.197 1.00 0.00 C ATOM 0 H ALA A 16 4.846 -0.105 -2.629 1.00 0.00 H new ATOM 0 HA ALA A 16 7.454 -0.644 -3.888 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.356 1.795 -4.458 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.953 0.913 -5.107 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.779 1.906 -3.641 1.00 0.00 H new ATOM 265 N LEU A 17 6.911 1.193 -1.203 1.00 0.00 N ATOM 266 CA LEU A 17 7.562 1.734 -0.009 1.00 0.00 C ATOM 267 C LEU A 17 8.512 0.735 0.627 1.00 0.00 C ATOM 268 O LEU A 17 9.675 1.036 0.900 1.00 0.00 O ATOM 269 CB LEU A 17 6.510 2.195 1.009 1.00 0.00 C ATOM 270 CG LEU A 17 5.729 1.009 1.592 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.419 0.502 2.864 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.314 1.468 1.949 1.00 0.00 C ATOM 0 H LEU A 17 5.912 1.391 -1.267 1.00 0.00 H new ATOM 0 HA LEU A 17 8.157 2.592 -0.323 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.999 2.741 1.816 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.818 2.887 0.529 1.00 0.00 H new ATOM 0 HG LEU A 17 5.692 0.208 0.854 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.858 -0.339 3.271 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.433 0.181 2.625 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.457 1.304 3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.754 0.630 2.364 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.367 2.270 2.686 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.812 1.832 1.052 1.00 0.00 H new ATOM 284 N HIS A 18 8.004 -0.441 0.866 1.00 0.00 N ATOM 285 CA HIS A 18 8.797 -1.495 1.487 1.00 0.00 C ATOM 286 C HIS A 18 9.973 -1.862 0.607 1.00 0.00 C ATOM 287 O HIS A 18 11.113 -1.984 1.066 1.00 0.00 O ATOM 288 CB HIS A 18 7.917 -2.711 1.718 1.00 0.00 C ATOM 289 CG HIS A 18 7.650 -3.393 0.413 1.00 0.00 C ATOM 290 ND1 HIS A 18 8.074 -4.683 0.146 1.00 0.00 N ATOM 291 CD2 HIS A 18 7.018 -2.954 -0.716 1.00 0.00 C ATOM 292 CE1 HIS A 18 7.694 -4.976 -1.112 1.00 0.00 C ATOM 293 NE2 HIS A 18 7.049 -3.954 -1.684 1.00 0.00 N ATOM 0 H HIS A 18 7.044 -0.706 0.644 1.00 0.00 H new ATOM 0 HA HIS A 18 9.184 -1.138 2.441 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.405 -3.400 2.407 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.977 -2.410 2.181 1.00 0.00 H new ATOM 0 HD2 HIS A 18 6.564 -1.982 -0.839 1.00 0.00 H new ATOM 0 HE1 HIS A 18 7.887 -5.920 -1.599 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.663 -3.915 -2.627 1.00 0.00 H new ATOM 302 N LEU A 19 9.683 -2.018 -0.663 1.00 0.00 N ATOM 303 CA LEU A 19 10.705 -2.356 -1.632 1.00 0.00 C ATOM 304 C LEU A 19 11.677 -1.200 -1.735 1.00 0.00 C ATOM 305 O LEU A 19 12.870 -1.385 -1.968 1.00 0.00 O ATOM 306 CB LEU A 19 10.066 -2.627 -2.999 1.00 0.00 C ATOM 307 CG LEU A 19 11.154 -3.022 -4.009 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.876 -4.425 -4.547 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.162 -2.027 -5.175 1.00 0.00 C ATOM 0 H LEU A 19 8.746 -1.916 -1.053 1.00 0.00 H new ATOM 0 HA LEU A 19 11.232 -3.255 -1.313 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.328 -3.424 -2.915 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.538 -1.739 -3.347 1.00 0.00 H new ATOM 0 HG LEU A 19 12.123 -3.009 -3.510 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.651 -4.700 -5.263 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.875 -5.137 -3.722 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.904 -4.440 -5.040 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.935 -2.310 -5.890 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.190 -2.037 -5.669 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.367 -1.025 -4.797 1.00 0.00 H new ATOM 321 N ALA A 20 11.147 -0.005 -1.541 1.00 0.00 N ATOM 322 CA ALA A 20 11.962 1.200 -1.603 1.00 0.00 C ATOM 323 C ALA A 20 13.066 1.126 -0.569 1.00 0.00 C ATOM 324 O ALA A 20 14.245 1.317 -0.874 1.00 0.00 O ATOM 325 CB ALA A 20 11.104 2.442 -1.351 1.00 0.00 C ATOM 0 H ALA A 20 10.161 0.159 -1.340 1.00 0.00 H new ATOM 0 HA ALA A 20 12.400 1.273 -2.599 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.730 3.333 -1.401 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.323 2.504 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.647 2.375 -0.364 1.00 0.00 H new ATOM 331 N LEU A 21 12.674 0.829 0.656 1.00 0.00 N ATOM 332 CA LEU A 21 13.637 0.713 1.737 1.00 0.00 C ATOM 333 C LEU A 21 14.655 -0.355 1.384 1.00 0.00 C ATOM 334 O LEU A 21 15.864 -0.120 1.416 1.00 0.00 O ATOM 335 CB LEU A 21 12.929 0.348 3.049 1.00 0.00 C ATOM 336 CG LEU A 21 13.948 0.307 4.200 1.00 0.00 C ATOM 337 CD1 LEU A 21 14.532 1.704 4.426 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.254 -0.169 5.482 1.00 0.00 C ATOM 0 H LEU A 21 11.704 0.665 0.927 1.00 0.00 H new ATOM 0 HA LEU A 21 14.140 1.670 1.873 1.00 0.00 H new ATOM 0 HB2 LEU A 21 12.150 1.078 3.267 1.00 0.00 H new ATOM 0 HB3 LEU A 21 12.439 -0.621 2.951 1.00 0.00 H new ATOM 0 HG LEU A 21 14.752 -0.382 3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 21 15.253 1.669 5.243 1.00 0.00 H new ATOM 0 HD12 LEU A 21 15.029 2.042 3.517 1.00 0.00 H new ATOM 0 HD13 LEU A 21 13.730 2.397 4.680 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.977 -0.198 6.298 1.00 0.00 H new ATOM 0 HD22 LEU A 21 12.447 0.519 5.736 1.00 0.00 H new ATOM 0 HD23 LEU A 21 12.844 -1.167 5.325 1.00 0.00 H new ATOM 350 N ALA A 22 14.148 -1.528 1.040 1.00 0.00 N ATOM 351 CA ALA A 22 15.001 -2.647 0.670 1.00 0.00 C ATOM 352 C ALA A 22 15.934 -2.245 -0.460 1.00 0.00 C ATOM 353 O ALA A 22 17.121 -2.592 -0.461 1.00 0.00 O ATOM 354 CB ALA A 22 14.146 -3.840 0.232 1.00 0.00 C ATOM 0 H ALA A 22 13.149 -1.731 1.009 1.00 0.00 H new ATOM 0 HA ALA A 22 15.595 -2.932 1.538 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.795 -4.672 -0.043 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.496 -4.143 1.053 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.538 -3.556 -0.627 1.00 0.00 H new ATOM 360 N LEU A 23 15.390 -1.508 -1.415 1.00 0.00 N ATOM 361 CA LEU A 23 16.177 -1.050 -2.551 1.00 0.00 C ATOM 362 C LEU A 23 17.308 -0.167 -2.062 1.00 0.00 C ATOM 363 O LEU A 23 18.481 -0.427 -2.338 1.00 0.00 O ATOM 364 CB LEU A 23 15.292 -0.267 -3.530 1.00 0.00 C ATOM 365 CG LEU A 23 15.652 -0.629 -4.975 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.148 -0.396 -5.215 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.315 -2.101 -5.242 1.00 0.00 C ATOM 0 H LEU A 23 14.413 -1.215 -1.428 1.00 0.00 H new ATOM 0 HA LEU A 23 16.590 -1.916 -3.068 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.242 -0.492 -3.342 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.422 0.804 -3.372 1.00 0.00 H new ATOM 0 HG LEU A 23 15.076 0.003 -5.651 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.396 -0.656 -6.244 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.386 0.653 -5.038 1.00 0.00 H new ATOM 0 HD13 LEU A 23 17.727 -1.019 -4.534 1.00 0.00 H new ATOM 0 HD21 LEU A 23 15.573 -2.353 -6.271 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.883 -2.734 -4.560 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.249 -2.264 -5.085 1.00 0.00 H new ATOM 379 N LYS A 24 16.948 0.868 -1.325 1.00 0.00 N ATOM 380 CA LYS A 24 17.940 1.784 -0.787 1.00 0.00 C ATOM 381 C LYS A 24 18.884 1.034 0.143 1.00 0.00 C ATOM 382 O LYS A 24 20.102 1.049 -0.045 1.00 0.00 O ATOM 383 CB LYS A 24 17.263 2.929 -0.022 1.00 0.00 C ATOM 384 CG LYS A 24 17.550 4.271 -0.719 1.00 0.00 C ATOM 385 CD LYS A 24 19.050 4.599 -0.642 1.00 0.00 C ATOM 386 CE LYS A 24 19.430 5.010 0.786 1.00 0.00 C ATOM 387 NZ LYS A 24 18.612 6.179 1.216 1.00 0.00 N ATOM 0 H LYS A 24 15.983 1.095 -1.086 1.00 0.00 H new ATOM 0 HA LYS A 24 18.506 2.207 -1.617 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.188 2.758 0.027 1.00 0.00 H new ATOM 0 HB3 LYS A 24 17.629 2.958 1.004 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.234 4.223 -1.761 1.00 0.00 H new ATOM 0 HG3 LYS A 24 16.972 5.065 -0.247 1.00 0.00 H new ATOM 0 HD2 LYS A 24 19.635 3.731 -0.946 1.00 0.00 H new ATOM 0 HD3 LYS A 24 19.290 5.405 -1.336 1.00 0.00 H new ATOM 0 HE2 LYS A 24 19.271 4.175 1.468 1.00 0.00 H new ATOM 0 HE3 LYS A 24 20.490 5.261 0.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 19.122 6.707 1.953 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 18.440 6.801 0.400 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.703 5.846 1.596 1.00 0.00 H new ATOM 401 N LYS A 25 18.304 0.378 1.134 1.00 0.00 N ATOM 402 CA LYS A 25 19.079 -0.396 2.103 1.00 0.00 C ATOM 403 C LYS A 25 18.152 -1.006 3.144 1.00 0.00 C ATOM 404 O LYS A 25 17.349 -0.301 3.758 1.00 0.00 O ATOM 405 CB LYS A 25 20.119 0.493 2.807 1.00 0.00 C ATOM 406 CG LYS A 25 19.442 1.746 3.387 1.00 0.00 C ATOM 407 CD LYS A 25 20.050 2.106 4.751 1.00 0.00 C ATOM 408 CE LYS A 25 19.968 0.918 5.725 1.00 0.00 C ATOM 409 NZ LYS A 25 18.613 0.288 5.676 1.00 0.00 N ATOM 0 H LYS A 25 17.297 0.363 1.293 1.00 0.00 H new ATOM 0 HA LYS A 25 19.599 -1.189 1.565 1.00 0.00 H new ATOM 0 HB2 LYS A 25 20.607 -0.068 3.604 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.896 0.785 2.101 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.561 2.582 2.698 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.372 1.571 3.495 1.00 0.00 H new ATOM 0 HD2 LYS A 25 21.091 2.403 4.622 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.524 2.963 5.172 1.00 0.00 H new ATOM 0 HE2 LYS A 25 20.728 0.179 5.470 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.181 1.257 6.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 18.709 -0.746 5.726 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.045 0.622 6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 18.141 0.549 4.787 1.00 0.00 H new ATOM 423 N ALA A 26 18.270 -2.308 3.355 1.00 0.00 N ATOM 424 CA ALA A 26 17.439 -2.987 4.340 1.00 0.00 C ATOM 425 C ALA A 26 18.095 -2.924 5.715 1.00 0.00 C ATOM 426 O ALA A 26 18.960 -2.092 5.898 1.00 0.00 O ATOM 427 CB ALA A 26 17.231 -4.447 3.930 1.00 0.00 C ATOM 428 OXT ALA A 26 17.731 -3.712 6.560 1.00 0.00 O ATOM 0 H ALA A 26 18.927 -2.913 2.862 1.00 0.00 H new ATOM 0 HA ALA A 26 16.471 -2.488 4.387 1.00 0.00 H new ATOM 0 HB1 ALA A 26 16.609 -4.948 4.671 1.00 0.00 H new ATOM 0 HB2 ALA A 26 16.739 -4.485 2.958 1.00 0.00 H new ATOM 0 HB3 ALA A 26 18.197 -4.949 3.868 1.00 0.00 H new TER 434 ALA A 26