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+ -154:sc= -0.252 (180deg=-1.4!) USER MOD Single : A 1 LYS NZ :NH3+ 142:sc= -0.294 (180deg=-1.72!) USER MOD Single : A 2 LYS NZ :NH3+ 166:sc= -0.333 (180deg=-0.994) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.512 F(o=-1,f=-0.51) USER MOD Single : A 11 HIS : no HD1:sc= -3.57! C(o=-3.6!,f=-4.7!) USER MOD Single : A 14 HIS :FLIP no HE2:sc= -0.538 F(o=-1.4,f=-0.54) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -3.06! C(o=-5.6!,f=-3.1!) USER MOD Single : A 24 LYS NZ :NH3+ 148:sc= -0.274 (180deg=-1.64!) USER MOD Single : A 25 LYS NZ :NH3+ 177:sc= -0.23 (180deg=-0.517) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 9.515 21.852 -11.397 1.00 0.00 N ATOM 2 CA LYS A 1 8.048 21.908 -11.607 1.00 0.00 C ATOM 3 C LYS A 1 7.379 21.046 -10.547 1.00 0.00 C ATOM 4 O LYS A 1 7.082 19.870 -10.778 1.00 0.00 O ATOM 5 CB LYS A 1 7.707 21.385 -13.006 1.00 0.00 C ATOM 6 CG LYS A 1 8.541 22.127 -14.057 1.00 0.00 C ATOM 7 CD LYS A 1 8.003 23.549 -14.242 1.00 0.00 C ATOM 8 CE LYS A 1 8.471 24.102 -15.595 1.00 0.00 C ATOM 9 NZ LYS A 1 8.040 23.184 -16.685 1.00 0.00 N ATOM 0 H1 LYS A 1 9.953 22.716 -11.775 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.717 21.777 -10.380 1.00 0.00 H new ATOM 0 H3 LYS A 1 9.905 21.023 -11.889 1.00 0.00 H new ATOM 0 HA LYS A 1 7.693 22.935 -11.526 1.00 0.00 H new ATOM 0 HB2 LYS A 1 7.904 20.314 -13.062 1.00 0.00 H new ATOM 0 HB3 LYS A 1 6.645 21.524 -13.207 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.585 22.162 -13.747 1.00 0.00 H new ATOM 0 HG3 LYS A 1 8.508 21.590 -15.005 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.914 23.546 -14.196 1.00 0.00 H new ATOM 0 HD3 LYS A 1 8.355 24.190 -13.434 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.054 25.096 -15.757 1.00 0.00 H new ATOM 0 HE3 LYS A 1 9.556 24.206 -15.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 7.752 23.741 -17.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.830 22.559 -16.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 7.237 22.610 -16.358 1.00 0.00 H new ATOM 25 N LYS A 2 7.163 21.631 -9.376 1.00 0.00 N ATOM 26 CA LYS A 2 6.548 20.908 -8.271 1.00 0.00 C ATOM 27 C LYS A 2 5.098 20.557 -8.576 1.00 0.00 C ATOM 28 O LYS A 2 4.176 21.200 -8.068 1.00 0.00 O ATOM 29 CB LYS A 2 6.611 21.749 -6.989 1.00 0.00 C ATOM 30 CG LYS A 2 6.244 23.203 -7.301 1.00 0.00 C ATOM 31 CD LYS A 2 5.275 23.735 -6.236 1.00 0.00 C ATOM 32 CE LYS A 2 5.151 25.261 -6.360 1.00 0.00 C ATOM 33 NZ LYS A 2 5.447 25.683 -7.756 1.00 0.00 N ATOM 0 H LYS A 2 7.403 22.600 -9.167 1.00 0.00 H new ATOM 0 HA LYS A 2 7.105 19.981 -8.130 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.926 21.344 -6.244 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.612 21.701 -6.561 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.144 23.817 -7.326 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.786 23.268 -8.288 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.296 23.271 -6.357 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.633 23.470 -5.241 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.146 25.576 -6.081 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.840 25.748 -5.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 5.136 26.666 -7.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.470 25.616 -7.929 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.942 25.063 -8.421 1.00 0.00 H new ATOM 47 N ALA A 3 4.897 19.515 -9.378 1.00 0.00 N ATOM 48 CA ALA A 3 3.546 19.074 -9.707 1.00 0.00 C ATOM 49 C ALA A 3 2.905 18.488 -8.455 1.00 0.00 C ATOM 50 O ALA A 3 2.513 17.321 -8.428 1.00 0.00 O ATOM 51 CB ALA A 3 3.581 18.016 -10.816 1.00 0.00 C ATOM 0 H ALA A 3 5.642 18.967 -9.807 1.00 0.00 H new ATOM 0 HA ALA A 3 2.964 19.924 -10.063 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.564 17.699 -11.048 1.00 0.00 H new ATOM 0 HB2 ALA A 3 4.042 18.439 -11.708 1.00 0.00 H new ATOM 0 HB3 ALA A 3 4.162 17.157 -10.481 1.00 0.00 H new ATOM 57 N LEU A 4 2.828 19.310 -7.422 1.00 0.00 N ATOM 58 CA LEU A 4 2.265 18.901 -6.145 1.00 0.00 C ATOM 59 C LEU A 4 0.963 18.161 -6.353 1.00 0.00 C ATOM 60 O LEU A 4 0.802 17.021 -5.924 1.00 0.00 O ATOM 61 CB LEU A 4 2.016 20.132 -5.264 1.00 0.00 C ATOM 62 CG LEU A 4 1.673 19.696 -3.837 1.00 0.00 C ATOM 63 CD1 LEU A 4 2.742 18.738 -3.324 1.00 0.00 C ATOM 64 CD2 LEU A 4 1.616 20.925 -2.930 1.00 0.00 C ATOM 0 H LEU A 4 3.153 20.277 -7.444 1.00 0.00 H new ATOM 0 HA LEU A 4 2.976 18.237 -5.652 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.901 20.768 -5.256 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.201 20.726 -5.677 1.00 0.00 H new ATOM 0 HG LEU A 4 0.705 19.194 -3.835 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.496 18.429 -2.308 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.785 17.861 -3.970 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.710 19.238 -3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.372 20.616 -1.914 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.584 21.426 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.851 21.611 -3.294 1.00 0.00 H new ATOM 76 N LEU A 5 0.046 18.832 -7.022 1.00 0.00 N ATOM 77 CA LEU A 5 -1.267 18.257 -7.306 1.00 0.00 C ATOM 78 C LEU A 5 -1.117 16.825 -7.780 1.00 0.00 C ATOM 79 O LEU A 5 -1.753 15.906 -7.260 1.00 0.00 O ATOM 80 CB LEU A 5 -2.003 19.080 -8.376 1.00 0.00 C ATOM 81 CG LEU A 5 -1.032 19.493 -9.499 1.00 0.00 C ATOM 82 CD1 LEU A 5 -1.348 18.695 -10.768 1.00 0.00 C ATOM 83 CD2 LEU A 5 -1.196 20.987 -9.797 1.00 0.00 C ATOM 0 H LEU A 5 0.180 19.777 -7.382 1.00 0.00 H new ATOM 0 HA LEU A 5 -1.853 18.275 -6.387 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -2.823 18.496 -8.793 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -2.443 19.968 -7.922 1.00 0.00 H new ATOM 0 HG LEU A 5 -0.009 19.291 -9.180 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -0.661 18.987 -11.562 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.236 17.630 -10.565 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -2.372 18.899 -11.081 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -0.508 21.277 -10.591 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -2.220 21.185 -10.113 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -0.976 21.564 -8.898 1.00 0.00 H new ATOM 95 N ALA A 6 -0.263 16.649 -8.769 1.00 0.00 N ATOM 96 CA ALA A 6 -0.014 15.323 -9.321 1.00 0.00 C ATOM 97 C ALA A 6 0.801 14.501 -8.337 1.00 0.00 C ATOM 98 O ALA A 6 0.561 13.304 -8.155 1.00 0.00 O ATOM 99 CB ALA A 6 0.730 15.435 -10.656 1.00 0.00 C ATOM 0 H ALA A 6 0.270 17.400 -9.208 1.00 0.00 H new ATOM 0 HA ALA A 6 -0.969 14.827 -9.495 1.00 0.00 H new ATOM 0 HB1 ALA A 6 0.910 14.438 -11.057 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.127 16.007 -11.362 1.00 0.00 H new ATOM 0 HB3 ALA A 6 1.683 15.940 -10.500 1.00 0.00 H new ATOM 105 N LEU A 7 1.748 15.156 -7.690 1.00 0.00 N ATOM 106 CA LEU A 7 2.596 14.502 -6.704 1.00 0.00 C ATOM 107 C LEU A 7 1.722 13.872 -5.633 1.00 0.00 C ATOM 108 O LEU A 7 1.809 12.676 -5.363 1.00 0.00 O ATOM 109 CB LEU A 7 3.549 15.530 -6.077 1.00 0.00 C ATOM 110 CG LEU A 7 4.318 14.904 -4.911 1.00 0.00 C ATOM 111 CD1 LEU A 7 5.201 13.763 -5.426 1.00 0.00 C ATOM 112 CD2 LEU A 7 5.199 15.964 -4.244 1.00 0.00 C ATOM 0 H LEU A 7 1.952 16.146 -7.829 1.00 0.00 H new ATOM 0 HA LEU A 7 3.189 13.725 -7.185 1.00 0.00 H new ATOM 0 HB2 LEU A 7 4.249 15.892 -6.830 1.00 0.00 H new ATOM 0 HB3 LEU A 7 2.983 16.393 -5.726 1.00 0.00 H new ATOM 0 HG LEU A 7 3.606 14.513 -4.184 1.00 0.00 H new ATOM 0 HD11 LEU A 7 5.746 13.320 -4.593 1.00 0.00 H new ATOM 0 HD12 LEU A 7 4.576 13.003 -5.895 1.00 0.00 H new ATOM 0 HD13 LEU A 7 5.909 14.153 -6.157 1.00 0.00 H new ATOM 0 HD21 LEU A 7 5.745 15.514 -3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 7 5.907 16.359 -4.972 1.00 0.00 H new ATOM 0 HD23 LEU A 7 4.573 16.774 -3.870 1.00 0.00 H new ATOM 124 N ALA A 8 0.867 14.693 -5.051 1.00 0.00 N ATOM 125 CA ALA A 8 -0.052 14.227 -4.020 1.00 0.00 C ATOM 126 C ALA A 8 -0.866 13.064 -4.553 1.00 0.00 C ATOM 127 O ALA A 8 -0.877 11.978 -3.982 1.00 0.00 O ATOM 128 CB ALA A 8 -0.995 15.360 -3.612 1.00 0.00 C ATOM 0 H ALA A 8 0.787 15.686 -5.272 1.00 0.00 H new ATOM 0 HA ALA A 8 0.522 13.905 -3.151 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -1.679 15.004 -2.841 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -0.413 16.196 -3.223 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -1.566 15.689 -4.480 1.00 0.00 H new ATOM 134 N LEU A 9 -1.540 13.319 -5.663 1.00 0.00 N ATOM 135 CA LEU A 9 -2.370 12.307 -6.312 1.00 0.00 C ATOM 136 C LEU A 9 -1.586 11.016 -6.469 1.00 0.00 C ATOM 137 O LEU A 9 -2.080 9.932 -6.160 1.00 0.00 O ATOM 138 CB LEU A 9 -2.830 12.802 -7.688 1.00 0.00 C ATOM 139 CG LEU A 9 -3.516 11.665 -8.444 1.00 0.00 C ATOM 140 CD1 LEU A 9 -4.713 11.164 -7.633 1.00 0.00 C ATOM 141 CD2 LEU A 9 -3.998 12.184 -9.798 1.00 0.00 C ATOM 0 H LEU A 9 -1.531 14.222 -6.138 1.00 0.00 H new ATOM 0 HA LEU A 9 -3.246 12.122 -5.690 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -3.517 13.640 -7.572 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -1.975 13.166 -8.258 1.00 0.00 H new ATOM 0 HG LEU A 9 -2.813 10.846 -8.594 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -5.203 10.353 -8.171 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -4.370 10.801 -6.664 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -5.420 11.981 -7.485 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.489 11.378 -10.343 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.704 13.000 -9.644 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.146 12.545 -10.374 1.00 0.00 H new ATOM 153 N HIS A 10 -0.374 11.141 -6.966 1.00 0.00 N ATOM 154 CA HIS A 10 0.481 9.981 -7.176 1.00 0.00 C ATOM 155 C HIS A 10 0.919 9.386 -5.843 1.00 0.00 C ATOM 156 O HIS A 10 0.931 8.169 -5.670 1.00 0.00 O ATOM 157 CB HIS A 10 1.713 10.382 -8.005 1.00 0.00 C ATOM 158 CG HIS A 10 2.954 9.763 -7.422 1.00 0.00 C ATOM 159 ND1 HIS A 10 3.985 10.293 -6.688 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 3.233 8.411 -7.548 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 4.893 9.287 -6.358 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 4.390 8.172 -6.902 1.00 0.00 N flip ATOM 0 H HIS A 10 0.046 12.031 -7.234 1.00 0.00 H new ATOM 0 HA HIS A 10 -0.087 9.226 -7.719 1.00 0.00 H new ATOM 0 HB2 HIS A 10 1.587 10.058 -9.038 1.00 0.00 H new ATOM 0 HB3 HIS A 10 1.812 11.467 -8.021 1.00 0.00 H new ATOM 0 HD2 HIS A 10 2.631 7.682 -8.070 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.804 9.386 -5.787 1.00 0.00 H new ATOM 0 HE2 HIS A 10 4.829 7.254 -6.835 1.00 0.00 H new ATOM 171 N HIS A 11 1.300 10.255 -4.924 1.00 0.00 N ATOM 172 CA HIS A 11 1.772 9.822 -3.611 1.00 0.00 C ATOM 173 C HIS A 11 0.810 8.825 -2.978 1.00 0.00 C ATOM 174 O HIS A 11 -0.215 9.208 -2.412 1.00 0.00 O ATOM 175 CB HIS A 11 1.945 11.030 -2.681 1.00 0.00 C ATOM 176 CG HIS A 11 3.394 11.441 -2.641 1.00 0.00 C ATOM 177 ND1 HIS A 11 4.426 10.523 -2.782 1.00 0.00 N ATOM 178 CD2 HIS A 11 3.997 12.665 -2.484 1.00 0.00 C ATOM 179 CE1 HIS A 11 5.586 11.204 -2.712 1.00 0.00 C ATOM 180 NE2 HIS A 11 5.383 12.513 -2.532 1.00 0.00 N ATOM 0 H HIS A 11 1.294 11.266 -5.058 1.00 0.00 H new ATOM 0 HA HIS A 11 2.735 9.331 -3.752 1.00 0.00 H new ATOM 0 HB2 HIS A 11 1.332 11.860 -3.031 1.00 0.00 H new ATOM 0 HB3 HIS A 11 1.601 10.780 -1.677 1.00 0.00 H new ATOM 0 HD2 HIS A 11 3.478 13.602 -2.345 1.00 0.00 H new ATOM 0 HE1 HIS A 11 6.562 10.748 -2.792 1.00 0.00 H new ATOM 0 HE2 HIS A 11 6.090 13.244 -2.448 1.00 0.00 H new ATOM 189 N LEU A 12 1.158 7.547 -3.056 1.00 0.00 N ATOM 190 CA LEU A 12 0.336 6.501 -2.473 1.00 0.00 C ATOM 191 C LEU A 12 1.167 5.238 -2.299 1.00 0.00 C ATOM 192 O LEU A 12 1.680 4.969 -1.212 1.00 0.00 O ATOM 193 CB LEU A 12 -0.888 6.224 -3.360 1.00 0.00 C ATOM 194 CG LEU A 12 -2.080 5.809 -2.492 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.314 5.645 -3.376 1.00 0.00 C ATOM 196 CD2 LEU A 12 -1.783 4.479 -1.802 1.00 0.00 C ATOM 0 H LEU A 12 2.004 7.213 -3.518 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.021 6.829 -1.496 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.139 7.115 -3.936 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.657 5.436 -4.077 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.258 6.577 -1.739 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.165 5.350 -2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.535 6.590 -3.871 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.124 4.878 -4.127 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.635 4.190 -1.187 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.602 3.711 -2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.900 4.585 -1.172 1.00 0.00 H new ATOM 208 N ALA A 13 1.316 4.487 -3.384 1.00 0.00 N ATOM 209 CA ALA A 13 2.102 3.253 -3.366 1.00 0.00 C ATOM 210 C ALA A 13 1.752 2.403 -2.154 1.00 0.00 C ATOM 211 O ALA A 13 0.731 2.621 -1.503 1.00 0.00 O ATOM 212 CB ALA A 13 3.591 3.587 -3.321 1.00 0.00 C ATOM 0 H ALA A 13 0.903 4.709 -4.290 1.00 0.00 H new ATOM 0 HA ALA A 13 1.870 2.693 -4.272 1.00 0.00 H new ATOM 0 HB1 ALA A 13 4.171 2.664 -3.308 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.860 4.172 -4.201 1.00 0.00 H new ATOM 0 HB3 ALA A 13 3.807 4.164 -2.422 1.00 0.00 H new ATOM 218 N HIS A 14 2.618 1.438 -1.855 1.00 0.00 N ATOM 219 CA HIS A 14 2.421 0.554 -0.709 1.00 0.00 C ATOM 220 C HIS A 14 3.355 -0.633 -0.787 1.00 0.00 C ATOM 221 O HIS A 14 4.186 -0.833 0.093 1.00 0.00 O ATOM 222 CB HIS A 14 0.971 0.062 -0.622 1.00 0.00 C ATOM 223 CG HIS A 14 0.336 0.651 0.607 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.462 1.883 1.200 1.00 0.00 N flip ATOM 225 CD2 HIS A 14 -0.539 -0.067 1.404 1.00 0.00 C flip ATOM 226 CE1 HIS A 14 -0.320 1.929 2.352 1.00 0.00 C flip ATOM 227 NE2 HIS A 14 -0.902 0.729 2.427 1.00 0.00 N flip ATOM 0 H HIS A 14 3.464 1.248 -2.391 1.00 0.00 H new ATOM 0 HA HIS A 14 2.643 1.131 0.189 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.417 0.358 -1.513 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.943 -1.027 -0.577 1.00 0.00 H new ATOM 0 HD1 HIS A 14 1.040 2.648 0.851 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -0.870 -1.081 1.236 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.432 2.757 3.037 1.00 0.00 H new ATOM 236 N LEU A 15 3.227 -1.406 -1.849 1.00 0.00 N ATOM 237 CA LEU A 15 4.083 -2.568 -2.031 1.00 0.00 C ATOM 238 C LEU A 15 5.491 -2.094 -2.326 1.00 0.00 C ATOM 239 O LEU A 15 6.471 -2.804 -2.082 1.00 0.00 O ATOM 240 CB LEU A 15 3.572 -3.437 -3.187 1.00 0.00 C ATOM 241 CG LEU A 15 2.116 -3.844 -2.930 1.00 0.00 C ATOM 242 CD1 LEU A 15 1.548 -4.549 -4.166 1.00 0.00 C ATOM 243 CD2 LEU A 15 2.031 -4.796 -1.729 1.00 0.00 C ATOM 0 H LEU A 15 2.546 -1.255 -2.593 1.00 0.00 H new ATOM 0 HA LEU A 15 4.074 -3.170 -1.122 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.645 -2.888 -4.126 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.195 -4.326 -3.288 1.00 0.00 H new ATOM 0 HG LEU A 15 1.538 -2.944 -2.718 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.513 -4.836 -3.978 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.588 -3.873 -5.021 1.00 0.00 H new ATOM 0 HD13 LEU A 15 2.138 -5.440 -4.380 1.00 0.00 H new ATOM 0 HD21 LEU A 15 0.991 -5.076 -1.559 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.619 -5.691 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.422 -4.298 -0.842 1.00 0.00 H new ATOM 255 N ALA A 16 5.582 -0.886 -2.856 1.00 0.00 N ATOM 256 CA ALA A 16 6.865 -0.306 -3.197 1.00 0.00 C ATOM 257 C ALA A 16 7.604 0.148 -1.949 1.00 0.00 C ATOM 258 O ALA A 16 8.763 -0.193 -1.756 1.00 0.00 O ATOM 259 CB ALA A 16 6.668 0.891 -4.131 1.00 0.00 C ATOM 0 H ALA A 16 4.780 -0.289 -3.059 1.00 0.00 H new ATOM 0 HA ALA A 16 7.458 -1.070 -3.699 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.638 1.320 -4.382 1.00 0.00 H new ATOM 0 HB2 ALA A 16 6.170 0.563 -5.043 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.056 1.643 -3.634 1.00 0.00 H new ATOM 265 N LEU A 17 6.911 0.922 -1.124 1.00 0.00 N ATOM 266 CA LEU A 17 7.483 1.463 0.113 1.00 0.00 C ATOM 267 C LEU A 17 8.530 0.522 0.670 1.00 0.00 C ATOM 268 O LEU A 17 9.627 0.935 1.060 1.00 0.00 O ATOM 269 CB LEU A 17 6.353 1.721 1.130 1.00 0.00 C ATOM 270 CG LEU A 17 6.470 0.813 2.369 1.00 0.00 C ATOM 271 CD1 LEU A 17 7.603 1.296 3.283 1.00 0.00 C ATOM 272 CD2 LEU A 17 5.151 0.854 3.143 1.00 0.00 C ATOM 0 H LEU A 17 5.942 1.194 -1.287 1.00 0.00 H new ATOM 0 HA LEU A 17 7.979 2.410 -0.099 1.00 0.00 H new ATOM 0 HB2 LEU A 17 6.378 2.765 1.442 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.389 1.556 0.650 1.00 0.00 H new ATOM 0 HG LEU A 17 6.688 -0.204 2.044 1.00 0.00 H new ATOM 0 HD11 LEU A 17 7.672 0.643 4.153 1.00 0.00 H new ATOM 0 HD12 LEU A 17 8.546 1.273 2.737 1.00 0.00 H new ATOM 0 HD13 LEU A 17 7.398 2.316 3.609 1.00 0.00 H new ATOM 0 HD21 LEU A 17 5.225 0.214 4.022 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.944 1.877 3.456 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.343 0.500 2.503 1.00 0.00 H new ATOM 284 N HIS A 18 8.182 -0.742 0.680 1.00 0.00 N ATOM 285 CA HIS A 18 9.091 -1.774 1.174 1.00 0.00 C ATOM 286 C HIS A 18 10.234 -1.972 0.196 1.00 0.00 C ATOM 287 O HIS A 18 11.407 -1.757 0.519 1.00 0.00 O ATOM 288 CB HIS A 18 8.370 -3.110 1.349 1.00 0.00 C ATOM 289 CG HIS A 18 6.974 -2.880 1.842 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.827 -2.570 1.172 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.628 -2.950 3.183 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.775 -2.435 2.071 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.310 -2.678 3.270 1.00 0.00 N flip ATOM 0 H HIS A 18 7.280 -1.090 0.355 1.00 0.00 H new ATOM 0 HA HIS A 18 9.470 -1.442 2.140 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.345 -3.646 0.400 1.00 0.00 H new ATOM 0 HB3 HIS A 18 8.915 -3.737 2.055 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.290 -3.180 4.005 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.748 -2.187 1.848 1.00 0.00 H new ATOM 0 HE2 HIS A 18 4.786 -2.660 4.145 1.00 0.00 H new ATOM 302 N LEU A 19 9.868 -2.382 -1.003 1.00 0.00 N ATOM 303 CA LEU A 19 10.838 -2.620 -2.061 1.00 0.00 C ATOM 304 C LEU A 19 11.702 -1.388 -2.240 1.00 0.00 C ATOM 305 O LEU A 19 12.864 -1.472 -2.647 1.00 0.00 O ATOM 306 CB LEU A 19 10.086 -2.942 -3.357 1.00 0.00 C ATOM 307 CG LEU A 19 11.048 -2.929 -4.555 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.543 -3.887 -5.637 1.00 0.00 C ATOM 309 CD2 LEU A 19 11.136 -1.515 -5.142 1.00 0.00 C ATOM 0 H LEU A 19 8.900 -2.559 -1.272 1.00 0.00 H new ATOM 0 HA LEU A 19 11.482 -3.460 -1.802 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.611 -3.920 -3.275 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.291 -2.213 -3.514 1.00 0.00 H new ATOM 0 HG LEU A 19 12.034 -3.245 -4.215 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.229 -3.874 -6.484 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.487 -4.897 -5.231 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.553 -3.573 -5.967 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.820 -1.515 -5.991 1.00 0.00 H new ATOM 0 HD22 LEU A 19 10.148 -1.196 -5.473 1.00 0.00 H new ATOM 0 HD23 LEU A 19 11.503 -0.827 -4.380 1.00 0.00 H new ATOM 321 N ALA A 20 11.118 -0.249 -1.917 1.00 0.00 N ATOM 322 CA ALA A 20 11.821 1.017 -2.022 1.00 0.00 C ATOM 323 C ALA A 20 12.833 1.108 -0.898 1.00 0.00 C ATOM 324 O ALA A 20 14.016 1.373 -1.120 1.00 0.00 O ATOM 325 CB ALA A 20 10.835 2.186 -1.931 1.00 0.00 C ATOM 0 H ALA A 20 10.158 -0.174 -1.580 1.00 0.00 H new ATOM 0 HA ALA A 20 12.328 1.071 -2.985 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.378 3.127 -2.011 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.110 2.115 -2.742 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.314 2.149 -0.975 1.00 0.00 H new ATOM 331 N LEU A 21 12.358 0.860 0.311 1.00 0.00 N ATOM 332 CA LEU A 21 13.226 0.888 1.474 1.00 0.00 C ATOM 333 C LEU A 21 14.361 -0.089 1.252 1.00 0.00 C ATOM 334 O LEU A 21 15.534 0.266 1.333 1.00 0.00 O ATOM 335 CB LEU A 21 12.444 0.497 2.731 1.00 0.00 C ATOM 336 CG LEU A 21 12.109 1.755 3.533 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.163 1.391 4.677 1.00 0.00 C ATOM 338 CD2 LEU A 21 13.398 2.365 4.100 1.00 0.00 C ATOM 0 H LEU A 21 11.383 0.639 0.511 1.00 0.00 H new ATOM 0 HA LEU A 21 13.619 1.895 1.613 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.528 -0.026 2.455 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.032 -0.190 3.340 1.00 0.00 H new ATOM 0 HG LEU A 21 11.626 2.483 2.882 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.923 2.287 5.250 1.00 0.00 H new ATOM 0 HD12 LEU A 21 10.246 0.965 4.269 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.644 0.662 5.329 1.00 0.00 H new ATOM 0 HD21 LEU A 21 13.156 3.261 4.671 1.00 0.00 H new ATOM 0 HD22 LEU A 21 13.887 1.641 4.751 1.00 0.00 H new ATOM 0 HD23 LEU A 21 14.068 2.627 3.281 1.00 0.00 H new ATOM 350 N ALA A 22 13.980 -1.319 0.945 1.00 0.00 N ATOM 351 CA ALA A 22 14.945 -2.381 0.676 1.00 0.00 C ATOM 352 C ALA A 22 15.882 -1.968 -0.447 1.00 0.00 C ATOM 353 O ALA A 22 17.042 -2.383 -0.491 1.00 0.00 O ATOM 354 CB ALA A 22 14.219 -3.666 0.273 1.00 0.00 C ATOM 0 H ALA A 22 13.005 -1.610 0.875 1.00 0.00 H new ATOM 0 HA ALA A 22 15.521 -2.558 1.584 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.950 -4.450 0.075 1.00 0.00 H new ATOM 0 HB2 ALA A 22 13.560 -3.980 1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.630 -3.484 -0.626 1.00 0.00 H new ATOM 360 N LEU A 23 15.372 -1.145 -1.349 1.00 0.00 N ATOM 361 CA LEU A 23 16.174 -0.672 -2.471 1.00 0.00 C ATOM 362 C LEU A 23 17.410 0.028 -1.942 1.00 0.00 C ATOM 363 O LEU A 23 18.529 -0.208 -2.405 1.00 0.00 O ATOM 364 CB LEU A 23 15.360 0.300 -3.332 1.00 0.00 C ATOM 365 CG LEU A 23 15.701 0.106 -4.814 1.00 0.00 C ATOM 366 CD1 LEU A 23 14.599 0.713 -5.685 1.00 0.00 C ATOM 367 CD2 LEU A 23 17.026 0.802 -5.131 1.00 0.00 C ATOM 0 H LEU A 23 14.415 -0.792 -1.329 1.00 0.00 H new ATOM 0 HA LEU A 23 16.467 -1.523 -3.085 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.295 0.135 -3.172 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.572 1.327 -3.034 1.00 0.00 H new ATOM 0 HG LEU A 23 15.784 -0.961 -5.022 1.00 0.00 H new ATOM 0 HD11 LEU A 23 14.847 0.572 -6.737 1.00 0.00 H new ATOM 0 HD12 LEU A 23 13.651 0.222 -5.467 1.00 0.00 H new ATOM 0 HD13 LEU A 23 14.513 1.779 -5.472 1.00 0.00 H new ATOM 0 HD21 LEU A 23 17.267 0.663 -6.185 1.00 0.00 H new ATOM 0 HD22 LEU A 23 16.938 1.867 -4.916 1.00 0.00 H new ATOM 0 HD23 LEU A 23 17.818 0.372 -4.518 1.00 0.00 H new ATOM 379 N LYS A 24 17.193 0.887 -0.961 1.00 0.00 N ATOM 380 CA LYS A 24 18.286 1.626 -0.346 1.00 0.00 C ATOM 381 C LYS A 24 18.832 0.853 0.840 1.00 0.00 C ATOM 382 O LYS A 24 20.044 0.732 1.023 1.00 0.00 O ATOM 383 CB LYS A 24 17.808 3.000 0.125 1.00 0.00 C ATOM 384 CG LYS A 24 17.623 3.939 -1.077 1.00 0.00 C ATOM 385 CD LYS A 24 16.198 3.791 -1.637 1.00 0.00 C ATOM 386 CE LYS A 24 15.220 4.606 -0.787 1.00 0.00 C ATOM 387 NZ LYS A 24 15.697 6.007 -0.680 1.00 0.00 N ATOM 0 H LYS A 24 16.272 1.091 -0.573 1.00 0.00 H new ATOM 0 HA LYS A 24 19.071 1.758 -1.090 1.00 0.00 H new ATOM 0 HB2 LYS A 24 16.867 2.900 0.666 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.531 3.426 0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 24 17.800 4.971 -0.775 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.354 3.704 -1.850 1.00 0.00 H new ATOM 0 HD2 LYS A 24 16.167 4.132 -2.672 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.905 2.741 -1.639 1.00 0.00 H new ATOM 0 HE2 LYS A 24 14.227 4.583 -1.236 1.00 0.00 H new ATOM 0 HE3 LYS A 24 15.131 4.165 0.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 14.880 6.648 -0.613 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.287 6.109 0.170 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 16.258 6.248 -1.522 1.00 0.00 H new ATOM 401 N LYS A 25 17.922 0.331 1.641 1.00 0.00 N ATOM 402 CA LYS A 25 18.295 -0.437 2.816 1.00 0.00 C ATOM 403 C LYS A 25 18.671 -1.855 2.406 1.00 0.00 C ATOM 404 O LYS A 25 17.813 -2.729 2.306 1.00 0.00 O ATOM 405 CB LYS A 25 17.129 -0.471 3.816 1.00 0.00 C ATOM 406 CG LYS A 25 17.661 -0.307 5.246 1.00 0.00 C ATOM 407 CD LYS A 25 17.343 -1.563 6.069 1.00 0.00 C ATOM 408 CE LYS A 25 18.187 -2.751 5.588 1.00 0.00 C ATOM 409 NZ LYS A 25 19.635 -2.415 5.671 1.00 0.00 N ATOM 0 H LYS A 25 16.916 0.425 1.499 1.00 0.00 H new ATOM 0 HA LYS A 25 19.153 0.037 3.293 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.421 0.326 3.589 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.589 -1.413 3.726 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.738 -0.138 5.226 1.00 0.00 H new ATOM 0 HG3 LYS A 25 17.210 0.568 5.713 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.541 -1.373 7.124 1.00 0.00 H new ATOM 0 HD3 LYS A 25 16.283 -1.803 5.981 1.00 0.00 H new ATOM 0 HE2 LYS A 25 17.974 -3.629 6.197 1.00 0.00 H new ATOM 0 HE3 LYS A 25 17.922 -3.003 4.561 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.200 -3.242 5.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 19.844 -1.621 5.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.874 -2.146 6.647 1.00 0.00 H new ATOM 423 N ALA A 26 19.956 -2.074 2.170 1.00 0.00 N ATOM 424 CA ALA A 26 20.436 -3.393 1.770 1.00 0.00 C ATOM 425 C ALA A 26 20.622 -4.281 2.994 1.00 0.00 C ATOM 426 O ALA A 26 20.890 -3.744 4.050 1.00 0.00 O ATOM 427 CB ALA A 26 21.767 -3.268 1.026 1.00 0.00 C ATOM 428 OXT ALA A 26 20.499 -5.481 2.859 1.00 0.00 O ATOM 0 H ALA A 26 20.683 -1.362 2.247 1.00 0.00 H new ATOM 0 HA ALA A 26 19.695 -3.843 1.109 1.00 0.00 H new ATOM 0 HB1 ALA A 26 22.114 -4.259 0.733 1.00 0.00 H new ATOM 0 HB2 ALA A 26 21.630 -2.654 0.136 1.00 0.00 H new ATOM 0 HB3 ALA A 26 22.506 -2.802 1.678 1.00 0.00 H new TER 434 ALA A 26