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 Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 165:sc= -0.328 (180deg=-0.805) USER MOD Single : A 2 LYS NZ :NH3+ -164:sc= -0.737 (180deg=-1.55!) USER MOD Single : A 10 HIS : no HD1:sc= -0.0987 X(o=-0.099,f=0.0089) USER MOD Single : A 11 HIS : no HD1:sc= -0.883 X(o=-0.88,f=-0.71) USER MOD Single : A 14 HIS : no HD1:sc= -5.28! C(o=-5.3!,f=-7.3!) USER MOD Single : A 18 HIS :FLIP no HD1:sc= -9.37! C(o=-11!,f=-9.4!) USER MOD Single : A 24 LYS NZ :NH3+ -146:sc= 0.604! (180deg=-4.04!) USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 0.52 (180deg=-2.13!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -19.188 -7.619 -1.606 1.00 0.00 N ATOM 2 CA LYS A 1 -20.643 -7.366 -1.800 1.00 0.00 C ATOM 3 C LYS A 1 -20.838 -6.037 -2.527 1.00 0.00 C ATOM 4 O LYS A 1 -20.732 -5.970 -3.756 1.00 0.00 O ATOM 5 CB LYS A 1 -21.352 -7.338 -0.435 1.00 0.00 C ATOM 6 CG LYS A 1 -22.866 -7.177 -0.638 1.00 0.00 C ATOM 7 CD LYS A 1 -23.548 -6.976 0.718 1.00 0.00 C ATOM 8 CE LYS A 1 -25.019 -6.606 0.511 1.00 0.00 C ATOM 9 NZ LYS A 1 -25.511 -7.208 -0.761 1.00 0.00 N ATOM 0 H1 LYS A 1 -19.056 -8.524 -1.111 1.00 0.00 H new ATOM 0 H2 LYS A 1 -18.716 -7.659 -2.532 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.775 -6.851 -1.039 1.00 0.00 H new ATOM 0 HA LYS A 1 -21.075 -8.165 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.145 -8.258 0.111 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -20.967 -6.516 0.168 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -23.067 -6.325 -1.287 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -23.272 -8.059 -1.134 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -23.473 -7.887 1.311 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -23.041 -6.189 1.277 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -25.616 -6.964 1.350 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -25.131 -5.522 0.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -26.550 -7.178 -0.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -25.134 -6.671 -1.568 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -25.192 -8.196 -0.824 1.00 0.00 H new ATOM 25 N LYS A 2 -21.132 -4.983 -1.774 1.00 0.00 N ATOM 26 CA LYS A 2 -21.349 -3.674 -2.372 1.00 0.00 C ATOM 27 C LYS A 2 -20.016 -2.983 -2.617 1.00 0.00 C ATOM 28 O LYS A 2 -19.120 -3.047 -1.777 1.00 0.00 O ATOM 29 CB LYS A 2 -22.217 -2.807 -1.454 1.00 0.00 C ATOM 30 CG LYS A 2 -23.548 -2.487 -2.139 1.00 0.00 C ATOM 31 CD LYS A 2 -23.297 -1.627 -3.385 1.00 0.00 C ATOM 32 CE LYS A 2 -24.575 -0.874 -3.777 1.00 0.00 C ATOM 33 NZ LYS A 2 -25.757 -1.505 -3.130 1.00 0.00 N ATOM 0 H LYS A 2 -21.225 -5.009 -0.759 1.00 0.00 H new ATOM 0 HA LYS A 2 -21.863 -3.809 -3.324 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -22.399 -3.328 -0.514 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -21.693 -1.883 -1.211 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -24.055 -3.410 -2.419 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -24.206 -1.960 -1.448 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -22.494 -0.917 -3.190 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -22.970 -2.258 -4.211 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -24.499 0.170 -3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -24.695 -0.884 -4.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -26.626 -1.177 -3.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -25.688 -2.539 -3.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -25.785 -1.240 -2.125 1.00 0.00 H new ATOM 47 N ALA A 3 -19.905 -2.322 -3.769 1.00 0.00 N ATOM 48 CA ALA A 3 -18.682 -1.607 -4.139 1.00 0.00 C ATOM 49 C ALA A 3 -17.514 -2.576 -4.286 1.00 0.00 C ATOM 50 O ALA A 3 -17.152 -3.278 -3.340 1.00 0.00 O ATOM 51 CB ALA A 3 -18.334 -0.549 -3.088 1.00 0.00 C ATOM 0 H ALA A 3 -20.649 -2.266 -4.464 1.00 0.00 H new ATOM 0 HA ALA A 3 -18.861 -1.116 -5.095 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -17.422 -0.030 -3.383 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -19.151 0.168 -3.010 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -18.181 -1.032 -2.123 1.00 0.00 H new ATOM 57 N LEU A 4 -16.919 -2.608 -5.471 1.00 0.00 N ATOM 58 CA LEU A 4 -15.785 -3.495 -5.708 1.00 0.00 C ATOM 59 C LEU A 4 -14.611 -3.067 -4.847 1.00 0.00 C ATOM 60 O LEU A 4 -14.715 -2.114 -4.075 1.00 0.00 O ATOM 61 CB LEU A 4 -15.377 -3.481 -7.182 1.00 0.00 C ATOM 62 CG LEU A 4 -15.187 -2.038 -7.667 1.00 0.00 C ATOM 63 CD1 LEU A 4 -13.757 -1.569 -7.392 1.00 0.00 C ATOM 64 CD2 LEU A 4 -15.444 -1.986 -9.171 1.00 0.00 C ATOM 0 H LEU A 4 -17.196 -2.041 -6.272 1.00 0.00 H new ATOM 0 HA LEU A 4 -16.082 -4.510 -5.444 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.452 -4.042 -7.316 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -16.140 -3.976 -7.782 1.00 0.00 H new ATOM 0 HG LEU A 4 -15.883 -1.388 -7.137 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.637 -0.544 -7.741 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.559 -1.613 -6.321 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.055 -2.216 -7.917 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.312 -0.964 -9.528 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.741 -2.643 -9.683 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -16.463 -2.313 -9.378 1.00 0.00 H new ATOM 76 N LEU A 5 -13.497 -3.762 -4.984 1.00 0.00 N ATOM 77 CA LEU A 5 -12.329 -3.425 -4.193 1.00 0.00 C ATOM 78 C LEU A 5 -11.417 -2.460 -4.934 1.00 0.00 C ATOM 79 O LEU A 5 -10.946 -2.746 -6.038 1.00 0.00 O ATOM 80 CB LEU A 5 -11.544 -4.679 -3.823 1.00 0.00 C ATOM 81 CG LEU A 5 -10.946 -4.500 -2.423 1.00 0.00 C ATOM 82 CD1 LEU A 5 -12.004 -4.817 -1.364 1.00 0.00 C ATOM 83 CD2 LEU A 5 -9.757 -5.443 -2.243 1.00 0.00 C ATOM 0 H LEU A 5 -13.377 -4.548 -5.622 1.00 0.00 H new ATOM 0 HA LEU A 5 -12.685 -2.941 -3.283 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -12.197 -5.552 -3.845 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -10.752 -4.855 -4.551 1.00 0.00 H new ATOM 0 HG LEU A 5 -10.613 -3.468 -2.310 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -11.574 -4.688 -0.371 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -12.852 -4.142 -1.483 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -12.341 -5.847 -1.483 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -9.336 -5.311 -1.246 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -10.089 -6.474 -2.364 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.997 -5.217 -2.991 1.00 0.00 H new ATOM 95 N ALA A 6 -11.165 -1.328 -4.294 1.00 0.00 N ATOM 96 CA ALA A 6 -10.293 -0.298 -4.840 1.00 0.00 C ATOM 97 C ALA A 6 -9.343 0.162 -3.747 1.00 0.00 C ATOM 98 O ALA A 6 -8.152 -0.147 -3.769 1.00 0.00 O ATOM 99 CB ALA A 6 -11.125 0.884 -5.340 1.00 0.00 C ATOM 0 H ALA A 6 -11.559 -1.097 -3.382 1.00 0.00 H new ATOM 0 HA ALA A 6 -9.727 -0.701 -5.680 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -10.463 1.649 -5.746 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -11.808 0.545 -6.118 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -11.697 1.302 -4.512 1.00 0.00 H new ATOM 105 N LEU A 7 -9.889 0.864 -2.762 1.00 0.00 N ATOM 106 CA LEU A 7 -9.075 1.308 -1.645 1.00 0.00 C ATOM 107 C LEU A 7 -8.820 0.106 -0.746 1.00 0.00 C ATOM 108 O LEU A 7 -9.268 -0.996 -1.051 1.00 0.00 O ATOM 109 CB LEU A 7 -9.761 2.439 -0.862 1.00 0.00 C ATOM 110 CG LEU A 7 -11.215 2.073 -0.541 1.00 0.00 C ATOM 111 CD1 LEU A 7 -11.254 1.017 0.568 1.00 0.00 C ATOM 112 CD2 LEU A 7 -11.951 3.329 -0.072 1.00 0.00 C ATOM 0 H LEU A 7 -10.872 1.132 -2.715 1.00 0.00 H new ATOM 0 HA LEU A 7 -8.133 1.712 -2.016 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -9.216 2.630 0.063 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -9.733 3.360 -1.444 1.00 0.00 H new ATOM 0 HG LEU A 7 -11.695 1.670 -1.433 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -12.290 0.762 0.791 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.723 0.124 0.239 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.777 1.413 1.464 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -12.987 3.079 0.159 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.465 3.723 0.821 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.926 4.081 -0.861 1.00 0.00 H new ATOM 124 N ALA A 8 -8.079 0.301 0.333 1.00 0.00 N ATOM 125 CA ALA A 8 -7.750 -0.797 1.245 1.00 0.00 C ATOM 126 C ALA A 8 -6.782 -1.749 0.567 1.00 0.00 C ATOM 127 O ALA A 8 -5.928 -2.361 1.207 1.00 0.00 O ATOM 128 CB ALA A 8 -9.010 -1.553 1.675 1.00 0.00 C ATOM 0 H ALA A 8 -7.692 1.205 0.603 1.00 0.00 H new ATOM 0 HA ALA A 8 -7.286 -0.377 2.137 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -8.736 -2.362 2.352 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -9.689 -0.869 2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -9.504 -1.967 0.796 1.00 0.00 H new ATOM 134 N LEU A 9 -6.911 -1.826 -0.738 1.00 0.00 N ATOM 135 CA LEU A 9 -6.047 -2.660 -1.551 1.00 0.00 C ATOM 136 C LEU A 9 -4.890 -1.818 -2.029 1.00 0.00 C ATOM 137 O LEU A 9 -3.734 -2.067 -1.691 1.00 0.00 O ATOM 138 CB LEU A 9 -6.829 -3.188 -2.751 1.00 0.00 C ATOM 139 CG LEU A 9 -6.275 -4.551 -3.189 1.00 0.00 C ATOM 140 CD1 LEU A 9 -7.076 -5.077 -4.383 1.00 0.00 C ATOM 141 CD2 LEU A 9 -4.806 -4.410 -3.604 1.00 0.00 C ATOM 0 H LEU A 9 -7.616 -1.314 -1.268 1.00 0.00 H new ATOM 0 HA LEU A 9 -5.681 -3.505 -0.969 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.884 -3.282 -2.494 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.764 -2.479 -3.576 1.00 0.00 H new ATOM 0 HG LEU A 9 -6.356 -5.246 -2.353 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.679 -6.045 -4.690 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.122 -5.188 -4.099 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.998 -4.373 -5.212 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -4.420 -5.381 -3.913 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.728 -3.708 -4.434 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -4.223 -4.040 -2.760 1.00 0.00 H new ATOM 153 N HIS A 10 -5.225 -0.778 -2.777 1.00 0.00 N ATOM 154 CA HIS A 10 -4.203 0.140 -3.257 1.00 0.00 C ATOM 155 C HIS A 10 -3.471 0.630 -2.037 1.00 0.00 C ATOM 156 O HIS A 10 -2.258 0.819 -2.024 1.00 0.00 O ATOM 157 CB HIS A 10 -4.842 1.326 -3.979 1.00 0.00 C ATOM 158 CG HIS A 10 -5.121 0.969 -5.411 1.00 0.00 C ATOM 159 ND1 HIS A 10 -4.478 1.597 -6.467 1.00 0.00 N ATOM 160 CD2 HIS A 10 -5.985 0.067 -5.981 1.00 0.00 C ATOM 161 CE1 HIS A 10 -4.963 1.067 -7.606 1.00 0.00 C ATOM 162 NE2 HIS A 10 -5.884 0.130 -7.366 1.00 0.00 N ATOM 0 H HIS A 10 -6.178 -0.551 -3.061 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.535 -0.356 -3.961 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -5.768 1.609 -3.480 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -4.178 2.190 -3.934 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.644 -0.592 -5.435 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -4.645 1.364 -8.595 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -6.402 -0.421 -8.051 1.00 0.00 H new ATOM 171 N HIS A 11 -4.262 0.772 -0.994 1.00 0.00 N ATOM 172 CA HIS A 11 -3.788 1.186 0.303 1.00 0.00 C ATOM 173 C HIS A 11 -2.506 0.457 0.648 1.00 0.00 C ATOM 174 O HIS A 11 -1.576 1.024 1.220 1.00 0.00 O ATOM 175 CB HIS A 11 -4.850 0.805 1.321 1.00 0.00 C ATOM 176 CG HIS A 11 -5.685 2.005 1.678 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.225 2.180 2.942 1.00 0.00 N ATOM 178 CD2 HIS A 11 -6.080 3.101 0.946 1.00 0.00 C ATOM 179 CE1 HIS A 11 -6.911 3.337 2.932 1.00 0.00 C ATOM 180 NE2 HIS A 11 -6.852 3.941 1.743 1.00 0.00 N ATOM 0 H HIS A 11 -5.267 0.600 -1.028 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.597 2.259 0.305 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.486 0.018 0.916 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.377 0.403 2.217 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -5.829 3.282 -0.089 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.446 3.730 3.784 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -7.280 4.827 1.476 1.00 0.00 H new ATOM 189 N LEU A 12 -2.477 -0.808 0.288 1.00 0.00 N ATOM 190 CA LEU A 12 -1.313 -1.634 0.547 1.00 0.00 C ATOM 191 C LEU A 12 -0.285 -1.364 -0.518 1.00 0.00 C ATOM 192 O LEU A 12 0.894 -1.147 -0.237 1.00 0.00 O ATOM 193 CB LEU A 12 -1.694 -3.112 0.518 1.00 0.00 C ATOM 194 CG LEU A 12 -2.770 -3.392 1.569 1.00 0.00 C ATOM 195 CD1 LEU A 12 -3.572 -4.632 1.165 1.00 0.00 C ATOM 196 CD2 LEU A 12 -2.103 -3.629 2.931 1.00 0.00 C ATOM 0 H LEU A 12 -3.243 -1.288 -0.184 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.912 -1.395 1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -2.061 -3.383 -0.472 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.815 -3.727 0.712 1.00 0.00 H new ATOM 0 HG LEU A 12 -3.442 -2.537 1.639 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.338 -4.830 1.915 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -4.046 -4.460 0.199 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.904 -5.490 1.094 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -2.868 -3.829 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -1.430 -4.484 2.863 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -1.536 -2.743 3.218 1.00 0.00 H new ATOM 208 N ALA A 13 -0.761 -1.349 -1.745 1.00 0.00 N ATOM 209 CA ALA A 13 0.106 -1.068 -2.883 1.00 0.00 C ATOM 210 C ALA A 13 0.829 0.240 -2.609 1.00 0.00 C ATOM 211 O ALA A 13 1.983 0.434 -2.987 1.00 0.00 O ATOM 212 CB ALA A 13 -0.716 -0.947 -4.169 1.00 0.00 C ATOM 0 H ALA A 13 -1.736 -1.526 -1.985 1.00 0.00 H new ATOM 0 HA ALA A 13 0.820 -1.881 -3.015 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.052 -0.737 -5.007 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.246 -1.882 -4.351 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.436 -0.136 -4.065 1.00 0.00 H new ATOM 218 N HIS A 14 0.122 1.116 -1.918 1.00 0.00 N ATOM 219 CA HIS A 14 0.646 2.412 -1.537 1.00 0.00 C ATOM 220 C HIS A 14 1.780 2.226 -0.555 1.00 0.00 C ATOM 221 O HIS A 14 2.880 2.741 -0.748 1.00 0.00 O ATOM 222 CB HIS A 14 -0.480 3.226 -0.911 1.00 0.00 C ATOM 223 CG HIS A 14 0.019 4.083 0.218 1.00 0.00 C ATOM 224 ND1 HIS A 14 1.095 4.941 0.081 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.411 4.222 1.511 1.00 0.00 C ATOM 226 CE1 HIS A 14 1.273 5.556 1.261 1.00 0.00 C ATOM 227 NE2 HIS A 14 0.383 5.153 2.169 1.00 0.00 N ATOM 0 H HIS A 14 -0.834 0.947 -1.605 1.00 0.00 H new ATOM 0 HA HIS A 14 1.029 2.941 -2.410 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.940 3.857 -1.672 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.255 2.554 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.241 3.689 1.952 1.00 0.00 H new ATOM 0 HE1 HIS A 14 2.043 6.288 1.452 1.00 0.00 H new ATOM 0 HE2 HIS A 14 0.303 5.462 3.138 1.00 0.00 H new ATOM 236 N LEU A 15 1.516 1.452 0.480 1.00 0.00 N ATOM 237 CA LEU A 15 2.543 1.166 1.457 1.00 0.00 C ATOM 238 C LEU A 15 3.672 0.536 0.713 1.00 0.00 C ATOM 239 O LEU A 15 4.848 0.747 0.997 1.00 0.00 O ATOM 240 CB LEU A 15 2.052 0.160 2.495 1.00 0.00 C ATOM 241 CG LEU A 15 1.305 0.845 3.639 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.703 2.176 3.185 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.179 -0.074 4.092 1.00 0.00 C ATOM 0 H LEU A 15 0.612 1.016 0.663 1.00 0.00 H new ATOM 0 HA LEU A 15 2.829 2.084 1.971 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.396 -0.566 2.015 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.901 -0.393 2.895 1.00 0.00 H new ATOM 0 HG LEU A 15 2.005 1.042 4.451 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.178 2.641 4.019 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.499 2.838 2.843 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.003 1.999 2.369 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.368 0.396 4.909 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.500 -0.256 3.259 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.597 -1.021 4.433 1.00 0.00 H new ATOM 255 N ALA A 16 3.265 -0.241 -0.262 1.00 0.00 N ATOM 256 CA ALA A 16 4.214 -0.940 -1.106 1.00 0.00 C ATOM 257 C ALA A 16 4.983 0.064 -1.948 1.00 0.00 C ATOM 258 O ALA A 16 6.140 -0.160 -2.294 1.00 0.00 O ATOM 259 CB ALA A 16 3.487 -1.928 -2.024 1.00 0.00 C ATOM 0 H ALA A 16 2.286 -0.407 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 16 4.906 -1.493 -0.471 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.214 -2.444 -2.651 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.947 -2.656 -1.419 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.782 -1.387 -2.656 1.00 0.00 H new ATOM 265 N LEU A 17 4.319 1.163 -2.271 1.00 0.00 N ATOM 266 CA LEU A 17 4.917 2.216 -3.082 1.00 0.00 C ATOM 267 C LEU A 17 6.150 2.783 -2.403 1.00 0.00 C ATOM 268 O LEU A 17 7.213 2.891 -3.018 1.00 0.00 O ATOM 269 CB LEU A 17 3.870 3.310 -3.370 1.00 0.00 C ATOM 270 CG LEU A 17 4.285 4.667 -2.778 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.439 5.286 -3.585 1.00 0.00 C ATOM 272 CD2 LEU A 17 3.078 5.605 -2.808 1.00 0.00 C ATOM 0 H LEU A 17 3.359 1.351 -1.982 1.00 0.00 H new ATOM 0 HA LEU A 17 5.240 1.795 -4.034 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.735 3.409 -4.447 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.908 3.011 -2.954 1.00 0.00 H new ATOM 0 HG LEU A 17 4.626 4.520 -1.753 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.715 6.245 -3.148 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.299 4.616 -3.563 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.122 5.436 -4.617 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.358 6.572 -2.391 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.745 5.737 -3.838 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.269 5.176 -2.217 1.00 0.00 H new ATOM 284 N HIS A 18 6.026 3.131 -1.137 1.00 0.00 N ATOM 285 CA HIS A 18 7.182 3.661 -0.434 1.00 0.00 C ATOM 286 C HIS A 18 8.104 2.528 -0.099 1.00 0.00 C ATOM 287 O HIS A 18 9.311 2.612 -0.301 1.00 0.00 O ATOM 288 CB HIS A 18 6.788 4.443 0.799 1.00 0.00 C ATOM 289 CG HIS A 18 6.093 3.604 1.825 1.00 0.00 C ATOM 290 ND1 HIS A 18 4.769 3.311 2.002 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.756 3.043 2.905 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.600 2.592 3.184 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.828 2.454 3.685 1.00 0.00 N flip ATOM 0 H HIS A 18 5.169 3.061 -0.588 1.00 0.00 H new ATOM 0 HA HIS A 18 7.698 4.368 -1.084 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.680 4.885 1.243 1.00 0.00 H new ATOM 0 HB3 HIS A 18 6.135 5.266 0.508 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.820 3.072 3.088 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.675 2.226 3.603 1.00 0.00 H new ATOM 0 HE2 HIS A 18 6.039 1.962 4.553 1.00 0.00 H new ATOM 302 N LEU A 19 7.516 1.441 0.338 1.00 0.00 N ATOM 303 CA LEU A 19 8.306 0.248 0.616 1.00 0.00 C ATOM 304 C LEU A 19 9.148 -0.024 -0.613 1.00 0.00 C ATOM 305 O LEU A 19 10.269 -0.517 -0.537 1.00 0.00 O ATOM 306 CB LEU A 19 7.403 -0.959 0.857 1.00 0.00 C ATOM 307 CG LEU A 19 7.382 -1.311 2.342 1.00 0.00 C ATOM 308 CD1 LEU A 19 7.251 -0.034 3.172 1.00 0.00 C ATOM 309 CD2 LEU A 19 6.191 -2.225 2.624 1.00 0.00 C ATOM 0 H LEU A 19 6.515 1.349 0.509 1.00 0.00 H new ATOM 0 HA LEU A 19 8.915 0.408 1.506 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.392 -0.741 0.513 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.760 -1.811 0.278 1.00 0.00 H new ATOM 0 HG LEU A 19 8.308 -1.820 2.609 1.00 0.00 H new ATOM 0 HD11 LEU A 19 7.236 -0.289 4.232 1.00 0.00 H new ATOM 0 HD12 LEU A 19 8.098 0.621 2.968 1.00 0.00 H new ATOM 0 HD13 LEU A 19 6.325 0.478 2.909 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.171 -2.480 3.684 1.00 0.00 H new ATOM 0 HD22 LEU A 19 5.267 -1.712 2.357 1.00 0.00 H new ATOM 0 HD23 LEU A 19 6.284 -3.136 2.033 1.00 0.00 H new ATOM 321 N ALA A 20 8.568 0.336 -1.750 1.00 0.00 N ATOM 322 CA ALA A 20 9.235 0.168 -3.039 1.00 0.00 C ATOM 323 C ALA A 20 10.327 1.200 -3.180 1.00 0.00 C ATOM 324 O ALA A 20 11.503 0.872 -3.318 1.00 0.00 O ATOM 325 CB ALA A 20 8.232 0.324 -4.190 1.00 0.00 C ATOM 0 H ALA A 20 7.636 0.747 -1.808 1.00 0.00 H new ATOM 0 HA ALA A 20 9.665 -0.833 -3.082 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.748 0.196 -5.142 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.450 -0.430 -4.096 1.00 0.00 H new ATOM 0 HB3 ALA A 20 7.785 1.317 -4.151 1.00 0.00 H new ATOM 331 N LEU A 21 9.920 2.455 -3.131 1.00 0.00 N ATOM 332 CA LEU A 21 10.866 3.557 -3.237 1.00 0.00 C ATOM 333 C LEU A 21 11.993 3.353 -2.243 1.00 0.00 C ATOM 334 O LEU A 21 13.164 3.532 -2.566 1.00 0.00 O ATOM 335 CB LEU A 21 10.165 4.892 -2.951 1.00 0.00 C ATOM 336 CG LEU A 21 9.934 5.655 -4.260 1.00 0.00 C ATOM 337 CD1 LEU A 21 11.280 5.946 -4.920 1.00 0.00 C ATOM 338 CD2 LEU A 21 9.073 4.816 -5.207 1.00 0.00 C ATOM 0 H LEU A 21 8.947 2.739 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 21 11.268 3.581 -4.250 1.00 0.00 H new ATOM 0 HB2 LEU A 21 9.212 4.712 -2.453 1.00 0.00 H new ATOM 0 HB3 LEU A 21 10.771 5.492 -2.273 1.00 0.00 H new ATOM 0 HG LEU A 21 9.420 6.592 -4.044 1.00 0.00 H new ATOM 0 HD11 LEU A 21 11.119 6.489 -5.851 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.891 6.550 -4.249 1.00 0.00 H new ATOM 0 HD13 LEU A 21 11.792 5.007 -5.131 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.913 5.364 -6.135 1.00 0.00 H new ATOM 0 HD22 LEU A 21 9.581 3.876 -5.424 1.00 0.00 H new ATOM 0 HD23 LEU A 21 8.111 4.609 -4.737 1.00 0.00 H new ATOM 350 N ALA A 22 11.622 2.960 -1.040 1.00 0.00 N ATOM 351 CA ALA A 22 12.600 2.713 0.008 1.00 0.00 C ATOM 352 C ALA A 22 13.594 1.659 -0.454 1.00 0.00 C ATOM 353 O ALA A 22 14.798 1.768 -0.213 1.00 0.00 O ATOM 354 CB ALA A 22 11.905 2.232 1.281 1.00 0.00 C ATOM 0 H ALA A 22 10.653 2.804 -0.762 1.00 0.00 H new ATOM 0 HA ALA A 22 13.126 3.644 0.220 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.650 2.051 2.056 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.203 2.993 1.622 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.365 1.308 1.074 1.00 0.00 H new ATOM 360 N LEU A 23 13.073 0.652 -1.137 1.00 0.00 N ATOM 361 CA LEU A 23 13.901 -0.425 -1.665 1.00 0.00 C ATOM 362 C LEU A 23 14.668 0.079 -2.868 1.00 0.00 C ATOM 363 O LEU A 23 15.897 0.017 -2.916 1.00 0.00 O ATOM 364 CB LEU A 23 13.032 -1.614 -2.089 1.00 0.00 C ATOM 365 CG LEU A 23 12.606 -2.413 -0.852 1.00 0.00 C ATOM 366 CD1 LEU A 23 11.410 -3.299 -1.215 1.00 0.00 C ATOM 367 CD2 LEU A 23 13.775 -3.290 -0.382 1.00 0.00 C ATOM 0 H LEU A 23 12.078 0.556 -1.340 1.00 0.00 H new ATOM 0 HA LEU A 23 14.591 -0.750 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.152 -1.260 -2.625 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.586 -2.255 -2.774 1.00 0.00 H new ATOM 0 HG LEU A 23 12.325 -1.730 -0.050 1.00 0.00 H new ATOM 0 HD11 LEU A 23 11.102 -3.870 -0.340 1.00 0.00 H new ATOM 0 HD12 LEU A 23 10.582 -2.674 -1.550 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.694 -3.984 -2.014 1.00 0.00 H new ATOM 0 HD21 LEU A 23 13.473 -3.858 0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.057 -3.978 -1.179 1.00 0.00 H new ATOM 0 HD23 LEU A 23 14.626 -2.657 -0.130 1.00 0.00 H new ATOM 379 N LYS A 24 13.924 0.590 -3.829 1.00 0.00 N ATOM 380 CA LYS A 24 14.514 1.127 -5.048 1.00 0.00 C ATOM 381 C LYS A 24 15.527 2.209 -4.699 1.00 0.00 C ATOM 382 O LYS A 24 16.566 2.335 -5.348 1.00 0.00 O ATOM 383 CB LYS A 24 13.412 1.729 -5.936 1.00 0.00 C ATOM 384 CG LYS A 24 13.666 1.413 -7.419 1.00 0.00 C ATOM 385 CD LYS A 24 15.032 1.956 -7.873 1.00 0.00 C ATOM 386 CE LYS A 24 15.054 3.489 -7.772 1.00 0.00 C ATOM 387 NZ LYS A 24 16.279 3.924 -7.041 1.00 0.00 N ATOM 0 H LYS A 24 12.906 0.647 -3.793 1.00 0.00 H new ATOM 0 HA LYS A 24 15.015 0.321 -5.585 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.442 1.332 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.373 2.809 -5.792 1.00 0.00 H new ATOM 0 HG2 LYS A 24 13.629 0.335 -7.576 1.00 0.00 H new ATOM 0 HG3 LYS A 24 12.876 1.851 -8.028 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.824 1.532 -7.255 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.230 1.649 -8.900 1.00 0.00 H new ATOM 0 HE2 LYS A 24 15.037 3.930 -8.769 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.163 3.842 -7.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 16.066 4.774 -6.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.594 3.162 -6.407 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.033 4.139 -7.724 1.00 0.00 H new ATOM 401 N LYS A 25 15.188 2.990 -3.685 1.00 0.00 N ATOM 402 CA LYS A 25 16.018 4.098 -3.228 1.00 0.00 C ATOM 403 C LYS A 25 15.661 5.348 -4.018 1.00 0.00 C ATOM 404 O LYS A 25 15.971 5.453 -5.208 1.00 0.00 O ATOM 405 CB LYS A 25 17.516 3.796 -3.389 1.00 0.00 C ATOM 406 CG LYS A 25 18.337 4.854 -2.634 1.00 0.00 C ATOM 407 CD LYS A 25 19.454 5.390 -3.535 1.00 0.00 C ATOM 408 CE LYS A 25 18.971 6.649 -4.264 1.00 0.00 C ATOM 409 NZ LYS A 25 18.796 7.762 -3.289 1.00 0.00 N ATOM 0 H LYS A 25 14.326 2.874 -3.152 1.00 0.00 H new ATOM 0 HA LYS A 25 15.824 4.251 -2.166 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.741 2.802 -3.002 1.00 0.00 H new ATOM 0 HB3 LYS A 25 17.786 3.796 -4.445 1.00 0.00 H new ATOM 0 HG2 LYS A 25 17.689 5.672 -2.318 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.764 4.418 -1.731 1.00 0.00 H new ATOM 0 HD2 LYS A 25 20.337 5.620 -2.938 1.00 0.00 H new ATOM 0 HD3 LYS A 25 19.747 4.629 -4.258 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.691 6.935 -5.031 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.028 6.447 -4.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.086 8.658 -3.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 17.797 7.822 -3.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 19.383 7.583 -2.449 1.00 0.00 H new ATOM 423 N ALA A 26 14.999 6.285 -3.356 1.00 0.00 N ATOM 424 CA ALA A 26 14.599 7.522 -4.005 1.00 0.00 C ATOM 425 C ALA A 26 15.821 8.405 -4.209 1.00 0.00 C ATOM 426 O ALA A 26 16.047 8.834 -5.318 1.00 0.00 O ATOM 427 CB ALA A 26 13.567 8.256 -3.144 1.00 0.00 C ATOM 428 OXT ALA A 26 16.513 8.647 -3.242 1.00 0.00 O ATOM 0 H ALA A 26 14.729 6.212 -2.375 1.00 0.00 H new ATOM 0 HA ALA A 26 14.152 7.292 -4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 26 13.273 9.182 -3.638 1.00 0.00 H new ATOM 0 HB2 ALA A 26 12.690 7.623 -3.008 1.00 0.00 H new ATOM 0 HB3 ALA A 26 14.002 8.486 -2.172 1.00 0.00 H new TER 434 ALA A 26