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+ -105:sc= 0.117 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -158:sc= -0.184 (180deg=-0.94) USER MOD Single : A 2 LYS NZ :NH3+ 158:sc= -0.131 (180deg=-1.08) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.0989 F(o=-0.78,f=-0.099) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -1.33! C(o=-2!,f=-1.3!) USER MOD Single : A 14 HIS : no HD1:sc= -0.0759 X(o=-0.076,f=0) USER MOD Single : A 18 HIS :FLIP no HE2:sc= -0.709 F(o=-6.3!,f=-0.71) USER MOD Single : A 24 LYS NZ :NH3+ -149:sc= -0.045 (180deg=-0.41) USER MOD Single : A 25 LYS NZ :NH3+ -167:sc= -0.347 (180deg=-0.93) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 15.176 -9.964 -3.331 1.00 0.00 N ATOM 2 CA LYS A 1 13.749 -10.168 -2.965 1.00 0.00 C ATOM 3 C LYS A 1 13.006 -8.856 -3.170 1.00 0.00 C ATOM 4 O LYS A 1 13.627 -7.820 -3.412 1.00 0.00 O ATOM 5 CB LYS A 1 13.648 -10.603 -1.501 1.00 0.00 C ATOM 6 CG LYS A 1 13.409 -12.117 -1.425 1.00 0.00 C ATOM 7 CD LYS A 1 14.297 -12.735 -0.338 1.00 0.00 C ATOM 8 CE LYS A 1 14.109 -14.258 -0.320 1.00 0.00 C ATOM 9 NZ LYS A 1 12.666 -14.586 -0.475 1.00 0.00 N ATOM 0 H1 LYS A 1 15.365 -10.408 -4.252 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.377 -8.945 -3.389 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.785 -10.396 -2.607 1.00 0.00 H new ATOM 0 HA LYS A 1 13.309 -10.945 -3.590 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.564 -10.343 -0.971 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.833 -10.072 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.360 -12.317 -1.206 1.00 0.00 H new ATOM 0 HG3 LYS A 1 13.627 -12.577 -2.389 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.342 -12.490 -0.526 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.042 -12.316 0.635 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.684 -14.715 -1.125 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.487 -14.670 0.616 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.485 -15.539 -0.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.094 -13.894 0.050 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.409 -14.555 -1.482 1.00 0.00 H new ATOM 25 N LYS A 2 11.679 -8.901 -3.071 1.00 0.00 N ATOM 26 CA LYS A 2 10.856 -7.704 -3.250 1.00 0.00 C ATOM 27 C LYS A 2 10.960 -7.187 -4.683 1.00 0.00 C ATOM 28 O LYS A 2 9.944 -6.992 -5.353 1.00 0.00 O ATOM 29 CB LYS A 2 11.283 -6.603 -2.272 1.00 0.00 C ATOM 30 CG LYS A 2 11.226 -7.141 -0.837 1.00 0.00 C ATOM 31 CD LYS A 2 10.116 -6.421 -0.055 1.00 0.00 C ATOM 32 CE LYS A 2 9.665 -7.296 1.121 1.00 0.00 C ATOM 33 NZ LYS A 2 10.838 -8.020 1.679 1.00 0.00 N ATOM 0 H LYS A 2 11.151 -9.750 -2.869 1.00 0.00 H new ATOM 0 HA LYS A 2 9.820 -7.976 -3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 2 12.293 -6.267 -2.505 1.00 0.00 H new ATOM 0 HB3 LYS A 2 10.628 -5.738 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 2 11.038 -8.215 -0.849 1.00 0.00 H new ATOM 0 HG3 LYS A 2 12.187 -6.991 -0.344 1.00 0.00 H new ATOM 0 HD2 LYS A 2 10.479 -5.461 0.311 1.00 0.00 H new ATOM 0 HD3 LYS A 2 9.271 -6.213 -0.711 1.00 0.00 H new ATOM 0 HE2 LYS A 2 9.205 -6.678 1.892 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.909 -8.008 0.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 10.637 -8.304 2.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 11.029 -8.866 1.105 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 11.670 -7.397 1.663 1.00 0.00 H new ATOM 47 N ALA A 3 12.189 -6.966 -5.149 1.00 0.00 N ATOM 48 CA ALA A 3 12.412 -6.472 -6.507 1.00 0.00 C ATOM 49 C ALA A 3 11.984 -7.514 -7.537 1.00 0.00 C ATOM 50 O ALA A 3 12.747 -7.863 -8.440 1.00 0.00 O ATOM 51 CB ALA A 3 13.893 -6.132 -6.705 1.00 0.00 C ATOM 0 H ALA A 3 13.041 -7.120 -4.610 1.00 0.00 H new ATOM 0 HA ALA A 3 11.812 -5.573 -6.647 1.00 0.00 H new ATOM 0 HB1 ALA A 3 14.050 -5.765 -7.719 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.188 -5.363 -5.991 1.00 0.00 H new ATOM 0 HB3 ALA A 3 14.496 -7.026 -6.546 1.00 0.00 H new ATOM 57 N LEU A 4 10.757 -8.000 -7.396 1.00 0.00 N ATOM 58 CA LEU A 4 10.211 -8.993 -8.310 1.00 0.00 C ATOM 59 C LEU A 4 8.711 -8.784 -8.429 1.00 0.00 C ATOM 60 O LEU A 4 8.238 -8.096 -9.334 1.00 0.00 O ATOM 61 CB LEU A 4 10.500 -10.413 -7.798 1.00 0.00 C ATOM 62 CG LEU A 4 11.803 -10.935 -8.418 1.00 0.00 C ATOM 63 CD1 LEU A 4 12.332 -12.110 -7.592 1.00 0.00 C ATOM 64 CD2 LEU A 4 11.534 -11.408 -9.852 1.00 0.00 C ATOM 0 H LEU A 4 10.118 -7.720 -6.652 1.00 0.00 H new ATOM 0 HA LEU A 4 10.681 -8.878 -9.287 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.580 -10.408 -6.711 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.674 -11.077 -8.053 1.00 0.00 H new ATOM 0 HG LEU A 4 12.542 -10.134 -8.428 1.00 0.00 H new ATOM 0 HD11 LEU A 4 13.257 -12.479 -8.035 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.524 -11.780 -6.571 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.591 -12.910 -7.581 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.460 -11.779 -10.292 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.793 -12.207 -9.839 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.158 -10.575 -10.446 1.00 0.00 H new ATOM 76 N LEU A 5 7.974 -9.360 -7.495 1.00 0.00 N ATOM 77 CA LEU A 5 6.521 -9.218 -7.479 1.00 0.00 C ATOM 78 C LEU A 5 6.155 -7.751 -7.611 1.00 0.00 C ATOM 79 O LEU A 5 5.324 -7.368 -8.434 1.00 0.00 O ATOM 80 CB LEU A 5 5.919 -9.788 -6.178 1.00 0.00 C ATOM 81 CG LEU A 5 7.028 -10.225 -5.208 1.00 0.00 C ATOM 82 CD1 LEU A 5 6.442 -10.419 -3.808 1.00 0.00 C ATOM 83 CD2 LEU A 5 7.634 -11.548 -5.679 1.00 0.00 C ATOM 0 H LEU A 5 8.353 -9.930 -6.738 1.00 0.00 H new ATOM 0 HA LEU A 5 6.112 -9.781 -8.318 1.00 0.00 H new ATOM 0 HB2 LEU A 5 5.290 -9.035 -5.703 1.00 0.00 H new ATOM 0 HB3 LEU A 5 5.278 -10.638 -6.411 1.00 0.00 H new ATOM 0 HG LEU A 5 7.799 -9.455 -5.182 1.00 0.00 H new ATOM 0 HD11 LEU A 5 7.231 -10.729 -3.123 1.00 0.00 H new ATOM 0 HD12 LEU A 5 6.009 -9.481 -3.462 1.00 0.00 H new ATOM 0 HD13 LEU A 5 5.668 -11.186 -3.841 1.00 0.00 H new ATOM 0 HD21 LEU A 5 8.420 -11.854 -4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 5 6.858 -12.313 -5.709 1.00 0.00 H new ATOM 0 HD23 LEU A 5 8.056 -11.420 -6.676 1.00 0.00 H new ATOM 95 N ALA A 6 6.803 -6.934 -6.797 1.00 0.00 N ATOM 96 CA ALA A 6 6.564 -5.497 -6.821 1.00 0.00 C ATOM 97 C ALA A 6 6.817 -4.957 -8.217 1.00 0.00 C ATOM 98 O ALA A 6 6.088 -4.100 -8.703 1.00 0.00 O ATOM 99 CB ALA A 6 7.475 -4.787 -5.817 1.00 0.00 C ATOM 0 H ALA A 6 7.496 -7.238 -6.113 1.00 0.00 H new ATOM 0 HA ALA A 6 5.526 -5.310 -6.544 1.00 0.00 H new ATOM 0 HB1 ALA A 6 7.284 -3.714 -5.848 1.00 0.00 H new ATOM 0 HB2 ALA A 6 7.274 -5.163 -4.814 1.00 0.00 H new ATOM 0 HB3 ALA A 6 8.517 -4.977 -6.074 1.00 0.00 H new ATOM 105 N LEU A 7 7.845 -5.482 -8.862 1.00 0.00 N ATOM 106 CA LEU A 7 8.178 -5.062 -10.216 1.00 0.00 C ATOM 107 C LEU A 7 7.115 -5.574 -11.174 1.00 0.00 C ATOM 108 O LEU A 7 6.681 -4.868 -12.085 1.00 0.00 O ATOM 109 CB LEU A 7 9.564 -5.603 -10.607 1.00 0.00 C ATOM 110 CG LEU A 7 9.708 -5.664 -12.134 1.00 0.00 C ATOM 111 CD1 LEU A 7 9.677 -4.254 -12.722 1.00 0.00 C ATOM 112 CD2 LEU A 7 11.043 -6.320 -12.489 1.00 0.00 C ATOM 0 H LEU A 7 8.462 -6.196 -8.474 1.00 0.00 H new ATOM 0 HA LEU A 7 8.208 -3.974 -10.266 1.00 0.00 H new ATOM 0 HB2 LEU A 7 10.341 -4.964 -10.188 1.00 0.00 H new ATOM 0 HB3 LEU A 7 9.705 -6.597 -10.183 1.00 0.00 H new ATOM 0 HG LEU A 7 8.882 -6.245 -12.545 1.00 0.00 H new ATOM 0 HD11 LEU A 7 9.780 -4.309 -13.806 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.730 -3.776 -12.471 1.00 0.00 H new ATOM 0 HD13 LEU A 7 10.499 -3.669 -12.309 1.00 0.00 H new ATOM 0 HD21 LEU A 7 11.149 -6.365 -13.573 1.00 0.00 H new ATOM 0 HD22 LEU A 7 11.860 -5.733 -12.068 1.00 0.00 H new ATOM 0 HD23 LEU A 7 11.073 -7.330 -12.079 1.00 0.00 H new ATOM 124 N ALA A 8 6.700 -6.806 -10.943 1.00 0.00 N ATOM 125 CA ALA A 8 5.676 -7.440 -11.767 1.00 0.00 C ATOM 126 C ALA A 8 4.346 -6.724 -11.605 1.00 0.00 C ATOM 127 O ALA A 8 3.795 -6.178 -12.561 1.00 0.00 O ATOM 128 CB ALA A 8 5.511 -8.904 -11.363 1.00 0.00 C ATOM 0 H ALA A 8 7.056 -7.393 -10.189 1.00 0.00 H new ATOM 0 HA ALA A 8 5.990 -7.381 -12.809 1.00 0.00 H new ATOM 0 HB1 ALA A 8 4.745 -9.369 -11.984 1.00 0.00 H new ATOM 0 HB2 ALA A 8 6.457 -9.428 -11.501 1.00 0.00 H new ATOM 0 HB3 ALA A 8 5.214 -8.961 -10.316 1.00 0.00 H new ATOM 134 N LEU A 9 3.847 -6.737 -10.385 1.00 0.00 N ATOM 135 CA LEU A 9 2.576 -6.087 -10.079 1.00 0.00 C ATOM 136 C LEU A 9 2.697 -4.585 -10.311 1.00 0.00 C ATOM 137 O LEU A 9 1.738 -3.936 -10.730 1.00 0.00 O ATOM 138 CB LEU A 9 2.188 -6.375 -8.621 1.00 0.00 C ATOM 139 CG LEU A 9 1.304 -5.251 -8.068 1.00 0.00 C ATOM 140 CD1 LEU A 9 -0.056 -5.276 -8.765 1.00 0.00 C ATOM 141 CD2 LEU A 9 1.098 -5.470 -6.570 1.00 0.00 C ATOM 0 H LEU A 9 4.296 -7.187 -9.588 1.00 0.00 H new ATOM 0 HA LEU A 9 1.798 -6.480 -10.734 1.00 0.00 H new ATOM 0 HB2 LEU A 9 1.658 -7.326 -8.561 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.087 -6.472 -8.012 1.00 0.00 H new ATOM 0 HG LEU A 9 1.786 -4.290 -8.244 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -0.682 -4.476 -8.370 1.00 0.00 H new ATOM 0 HD12 LEU A 9 0.082 -5.133 -9.837 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -0.539 -6.237 -8.586 1.00 0.00 H new ATOM 0 HD21 LEU A 9 0.470 -4.674 -6.169 1.00 0.00 H new ATOM 0 HD22 LEU A 9 0.613 -6.432 -6.406 1.00 0.00 H new ATOM 0 HD23 LEU A 9 2.064 -5.460 -6.065 1.00 0.00 H new ATOM 153 N HIS A 10 3.886 -4.065 -10.017 1.00 0.00 N ATOM 154 CA HIS A 10 4.204 -2.639 -10.161 1.00 0.00 C ATOM 155 C HIS A 10 4.348 -2.003 -8.790 1.00 0.00 C ATOM 156 O HIS A 10 3.378 -1.888 -8.036 1.00 0.00 O ATOM 157 CB HIS A 10 3.141 -1.888 -10.969 1.00 0.00 C ATOM 158 CG HIS A 10 3.647 -0.518 -11.334 1.00 0.00 C ATOM 159 ND1 HIS A 10 4.801 0.158 -11.016 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 2.916 0.338 -12.138 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 4.787 1.414 -11.614 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 3.630 1.470 -12.278 1.00 0.00 N flip ATOM 0 H HIS A 10 4.666 -4.623 -9.669 1.00 0.00 H new ATOM 0 HA HIS A 10 5.145 -2.567 -10.707 1.00 0.00 H new ATOM 0 HB2 HIS A 10 2.896 -2.447 -11.872 1.00 0.00 H new ATOM 0 HB3 HIS A 10 2.223 -1.803 -10.388 1.00 0.00 H new ATOM 0 HD2 HIS A 10 1.949 0.135 -12.574 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.548 2.178 -11.554 1.00 0.00 H new ATOM 0 HE2 HIS A 10 3.324 2.274 -12.826 1.00 0.00 H new ATOM 171 N HIS A 11 5.571 -1.589 -8.472 1.00 0.00 N ATOM 172 CA HIS A 11 5.860 -0.956 -7.187 1.00 0.00 C ATOM 173 C HIS A 11 5.155 0.392 -7.096 1.00 0.00 C ATOM 174 O HIS A 11 5.754 1.401 -6.725 1.00 0.00 O ATOM 175 CB HIS A 11 7.376 -0.770 -7.023 1.00 0.00 C ATOM 176 CG HIS A 11 8.041 -0.853 -8.366 1.00 0.00 C ATOM 177 ND1 HIS A 11 8.716 -1.870 -8.995 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 8.041 0.209 -9.256 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 9.127 -1.450 -10.256 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 8.692 -0.190 -10.363 1.00 0.00 N flip ATOM 0 H HIS A 11 6.380 -1.680 -9.087 1.00 0.00 H new ATOM 0 HA HIS A 11 5.493 -1.599 -6.387 1.00 0.00 H new ATOM 0 HB2 HIS A 11 7.586 0.194 -6.561 1.00 0.00 H new ATOM 0 HB3 HIS A 11 7.777 -1.536 -6.359 1.00 0.00 H new ATOM 0 HD2 HIS A 11 7.599 1.180 -9.091 1.00 0.00 H new ATOM 0 HE1 HIS A 11 9.678 -2.019 -10.990 1.00 0.00 H new ATOM 0 HE2 HIS A 11 8.836 0.397 -11.184 1.00 0.00 H new ATOM 189 N LEU A 12 3.879 0.390 -7.442 1.00 0.00 N ATOM 190 CA LEU A 12 3.070 1.598 -7.403 1.00 0.00 C ATOM 191 C LEU A 12 2.311 1.658 -6.089 1.00 0.00 C ATOM 192 O LEU A 12 2.119 2.727 -5.504 1.00 0.00 O ATOM 193 CB LEU A 12 2.086 1.580 -8.576 1.00 0.00 C ATOM 194 CG LEU A 12 1.310 2.899 -8.633 1.00 0.00 C ATOM 195 CD1 LEU A 12 1.857 3.758 -9.772 1.00 0.00 C ATOM 196 CD2 LEU A 12 -0.172 2.609 -8.890 1.00 0.00 C ATOM 0 H LEU A 12 3.377 -0.441 -7.755 1.00 0.00 H new ATOM 0 HA LEU A 12 3.711 2.476 -7.482 1.00 0.00 H new ATOM 0 HB2 LEU A 12 2.625 1.426 -9.511 1.00 0.00 H new ATOM 0 HB3 LEU A 12 1.393 0.746 -8.466 1.00 0.00 H new ATOM 0 HG LEU A 12 1.421 3.427 -7.686 1.00 0.00 H new ATOM 0 HD11 LEU A 12 1.307 4.698 -9.815 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.913 3.964 -9.598 1.00 0.00 H new ATOM 0 HD13 LEU A 12 1.742 3.226 -10.716 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -0.725 3.548 -8.931 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.281 2.083 -9.838 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.567 1.990 -8.084 1.00 0.00 H new ATOM 208 N ALA A 13 1.881 0.492 -5.635 1.00 0.00 N ATOM 209 CA ALA A 13 1.133 0.384 -4.387 1.00 0.00 C ATOM 210 C ALA A 13 2.076 0.303 -3.185 1.00 0.00 C ATOM 211 O ALA A 13 3.289 0.444 -3.318 1.00 0.00 O ATOM 212 CB ALA A 13 0.236 -0.856 -4.418 1.00 0.00 C ATOM 0 H ALA A 13 2.036 -0.397 -6.111 1.00 0.00 H new ATOM 0 HA ALA A 13 0.518 1.278 -4.285 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.318 -0.928 -3.482 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -0.465 -0.778 -5.249 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.851 -1.747 -4.545 1.00 0.00 H new ATOM 218 N HIS A 14 1.490 0.074 -2.019 1.00 0.00 N ATOM 219 CA HIS A 14 2.238 -0.033 -0.767 1.00 0.00 C ATOM 220 C HIS A 14 3.490 -0.868 -0.921 1.00 0.00 C ATOM 221 O HIS A 14 4.504 -0.590 -0.292 1.00 0.00 O ATOM 222 CB HIS A 14 1.349 -0.670 0.290 1.00 0.00 C ATOM 223 CG HIS A 14 0.304 0.313 0.739 1.00 0.00 C ATOM 224 ND1 HIS A 14 -0.511 0.069 1.831 1.00 0.00 N ATOM 225 CD2 HIS A 14 -0.079 1.543 0.253 1.00 0.00 C ATOM 226 CE1 HIS A 14 -1.341 1.120 1.961 1.00 0.00 C ATOM 227 NE2 HIS A 14 -1.120 2.047 1.027 1.00 0.00 N ATOM 0 H HIS A 14 0.483 -0.043 -1.910 1.00 0.00 H new ATOM 0 HA HIS A 14 2.539 0.972 -0.472 1.00 0.00 H new ATOM 0 HB2 HIS A 14 0.871 -1.563 -0.114 1.00 0.00 H new ATOM 0 HB3 HIS A 14 1.951 -0.988 1.141 1.00 0.00 H new ATOM 0 HD2 HIS A 14 0.361 2.041 -0.599 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -2.096 1.203 2.729 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.609 2.934 0.906 1.00 0.00 H new ATOM 236 N LEU A 15 3.411 -1.881 -1.758 1.00 0.00 N ATOM 237 CA LEU A 15 4.544 -2.770 -2.005 1.00 0.00 C ATOM 238 C LEU A 15 5.757 -1.952 -2.386 1.00 0.00 C ATOM 239 O LEU A 15 6.891 -2.436 -2.376 1.00 0.00 O ATOM 240 CB LEU A 15 4.217 -3.749 -3.136 1.00 0.00 C ATOM 241 CG LEU A 15 3.700 -5.059 -2.533 1.00 0.00 C ATOM 242 CD1 LEU A 15 2.858 -5.810 -3.568 1.00 0.00 C ATOM 243 CD2 LEU A 15 4.890 -5.932 -2.120 1.00 0.00 C ATOM 0 H LEU A 15 2.571 -2.116 -2.286 1.00 0.00 H new ATOM 0 HA LEU A 15 4.751 -3.335 -1.096 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.467 -3.319 -3.800 1.00 0.00 H new ATOM 0 HB3 LEU A 15 5.106 -3.938 -3.738 1.00 0.00 H new ATOM 0 HG LEU A 15 3.085 -4.836 -1.661 1.00 0.00 H new ATOM 0 HD11 LEU A 15 2.493 -6.741 -3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.011 -5.192 -3.866 1.00 0.00 H new ATOM 0 HD13 LEU A 15 3.470 -6.033 -4.442 1.00 0.00 H new ATOM 0 HD21 LEU A 15 4.525 -6.865 -1.690 1.00 0.00 H new ATOM 0 HD22 LEU A 15 5.502 -6.150 -2.995 1.00 0.00 H new ATOM 0 HD23 LEU A 15 5.490 -5.402 -1.380 1.00 0.00 H new ATOM 255 N ALA A 16 5.494 -0.710 -2.734 1.00 0.00 N ATOM 256 CA ALA A 16 6.530 0.200 -3.140 1.00 0.00 C ATOM 257 C ALA A 16 7.459 0.563 -1.987 1.00 0.00 C ATOM 258 O ALA A 16 8.652 0.263 -2.019 1.00 0.00 O ATOM 259 CB ALA A 16 5.876 1.464 -3.693 1.00 0.00 C ATOM 0 H ALA A 16 4.556 -0.309 -2.742 1.00 0.00 H new ATOM 0 HA ALA A 16 7.138 -0.288 -3.902 1.00 0.00 H new ATOM 0 HB1 ALA A 16 6.649 2.166 -4.006 1.00 0.00 H new ATOM 0 HB2 ALA A 16 5.252 1.206 -4.548 1.00 0.00 H new ATOM 0 HB3 ALA A 16 5.260 1.923 -2.920 1.00 0.00 H new ATOM 265 N LEU A 17 6.903 1.226 -0.982 1.00 0.00 N ATOM 266 CA LEU A 17 7.684 1.671 0.174 1.00 0.00 C ATOM 267 C LEU A 17 8.696 0.625 0.580 1.00 0.00 C ATOM 268 O LEU A 17 9.874 0.922 0.788 1.00 0.00 O ATOM 269 CB LEU A 17 6.767 2.012 1.357 1.00 0.00 C ATOM 270 CG LEU A 17 6.047 0.763 1.879 1.00 0.00 C ATOM 271 CD1 LEU A 17 6.791 0.202 3.099 1.00 0.00 C ATOM 272 CD2 LEU A 17 4.623 1.142 2.288 1.00 0.00 C ATOM 0 H LEU A 17 5.913 1.470 -0.940 1.00 0.00 H new ATOM 0 HA LEU A 17 8.221 2.573 -0.117 1.00 0.00 H new ATOM 0 HB2 LEU A 17 7.355 2.458 2.159 1.00 0.00 H new ATOM 0 HB3 LEU A 17 6.033 2.756 1.048 1.00 0.00 H new ATOM 0 HG LEU A 17 6.022 0.006 1.095 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.274 -0.685 3.464 1.00 0.00 H new ATOM 0 HD12 LEU A 17 7.809 -0.063 2.814 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.819 0.955 3.886 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.104 0.259 2.660 1.00 0.00 H new ATOM 0 HD22 LEU A 17 4.659 1.899 3.071 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.090 1.539 1.424 1.00 0.00 H new ATOM 284 N HIS A 18 8.233 -0.601 0.671 1.00 0.00 N ATOM 285 CA HIS A 18 9.125 -1.704 1.039 1.00 0.00 C ATOM 286 C HIS A 18 10.255 -1.785 0.043 1.00 0.00 C ATOM 287 O HIS A 18 11.432 -1.673 0.385 1.00 0.00 O ATOM 288 CB HIS A 18 8.411 -3.055 1.017 1.00 0.00 C ATOM 289 CG HIS A 18 7.064 -2.947 1.657 1.00 0.00 C ATOM 290 ND1 HIS A 18 5.873 -2.491 1.171 1.00 0.00 N flip ATOM 291 CD2 HIS A 18 6.823 -3.342 2.961 1.00 0.00 C flip ATOM 292 CE1 HIS A 18 4.892 -2.597 2.155 1.00 0.00 C flip ATOM 293 NE2 HIS A 18 5.521 -3.115 3.216 1.00 0.00 N flip ATOM 0 H HIS A 18 7.263 -0.868 0.501 1.00 0.00 H new ATOM 0 HA HIS A 18 9.482 -1.502 2.049 1.00 0.00 H new ATOM 0 HB2 HIS A 18 8.305 -3.400 -0.012 1.00 0.00 H new ATOM 0 HB3 HIS A 18 9.011 -3.798 1.542 1.00 0.00 H new ATOM 0 HD1 HIS A 18 5.724 -2.128 0.230 1.00 0.00 H new ATOM 0 HD2 HIS A 18 7.546 -3.756 3.648 1.00 0.00 H new ATOM 0 HE1 HIS A 18 3.851 -2.321 2.078 1.00 0.00 H new ATOM 302 N LEU A 19 9.863 -1.980 -1.200 1.00 0.00 N ATOM 303 CA LEU A 19 10.809 -2.084 -2.293 1.00 0.00 C ATOM 304 C LEU A 19 11.693 -0.850 -2.310 1.00 0.00 C ATOM 305 O LEU A 19 12.850 -0.900 -2.719 1.00 0.00 O ATOM 306 CB LEU A 19 10.031 -2.221 -3.609 1.00 0.00 C ATOM 307 CG LEU A 19 10.925 -1.877 -4.809 1.00 0.00 C ATOM 308 CD1 LEU A 19 10.599 -2.813 -5.978 1.00 0.00 C ATOM 309 CD2 LEU A 19 10.676 -0.428 -5.234 1.00 0.00 C ATOM 0 H LEU A 19 8.886 -2.070 -1.480 1.00 0.00 H new ATOM 0 HA LEU A 19 11.445 -2.960 -2.167 1.00 0.00 H new ATOM 0 HB2 LEU A 19 9.655 -3.239 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 19 9.164 -1.561 -3.595 1.00 0.00 H new ATOM 0 HG LEU A 19 11.971 -1.999 -4.526 1.00 0.00 H new ATOM 0 HD11 LEU A 19 11.234 -2.567 -6.829 1.00 0.00 H new ATOM 0 HD12 LEU A 19 10.777 -3.846 -5.678 1.00 0.00 H new ATOM 0 HD13 LEU A 19 9.553 -2.693 -6.260 1.00 0.00 H new ATOM 0 HD21 LEU A 19 11.311 -0.184 -6.086 1.00 0.00 H new ATOM 0 HD22 LEU A 19 9.630 -0.306 -5.514 1.00 0.00 H new ATOM 0 HD23 LEU A 19 10.910 0.240 -4.405 1.00 0.00 H new ATOM 321 N ALA A 20 11.132 0.251 -1.847 1.00 0.00 N ATOM 322 CA ALA A 20 11.873 1.506 -1.802 1.00 0.00 C ATOM 323 C ALA A 20 12.965 1.425 -0.751 1.00 0.00 C ATOM 324 O ALA A 20 14.159 1.515 -1.057 1.00 0.00 O ATOM 325 CB ALA A 20 10.927 2.668 -1.485 1.00 0.00 C ATOM 0 H ALA A 20 10.175 0.307 -1.499 1.00 0.00 H new ATOM 0 HA ALA A 20 12.329 1.680 -2.777 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.492 3.599 -1.454 1.00 0.00 H new ATOM 0 HB2 ALA A 20 10.160 2.734 -2.257 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.454 2.499 -0.518 1.00 0.00 H new ATOM 331 N LEU A 21 12.552 1.244 0.488 1.00 0.00 N ATOM 332 CA LEU A 21 13.497 1.141 1.588 1.00 0.00 C ATOM 333 C LEU A 21 14.427 -0.039 1.360 1.00 0.00 C ATOM 334 O LEU A 21 15.652 0.079 1.480 1.00 0.00 O ATOM 335 CB LEU A 21 12.753 0.957 2.915 1.00 0.00 C ATOM 336 CG LEU A 21 12.320 2.324 3.465 1.00 0.00 C ATOM 337 CD1 LEU A 21 10.961 2.709 2.879 1.00 0.00 C ATOM 338 CD2 LEU A 21 12.217 2.256 4.987 1.00 0.00 C ATOM 0 H LEU A 21 11.572 1.165 0.760 1.00 0.00 H new ATOM 0 HA LEU A 21 14.080 2.061 1.633 1.00 0.00 H new ATOM 0 HB2 LEU A 21 11.880 0.321 2.767 1.00 0.00 H new ATOM 0 HB3 LEU A 21 13.396 0.452 3.636 1.00 0.00 H new ATOM 0 HG LEU A 21 13.060 3.074 3.185 1.00 0.00 H new ATOM 0 HD11 LEU A 21 10.657 3.679 3.272 1.00 0.00 H new ATOM 0 HD12 LEU A 21 11.036 2.764 1.793 1.00 0.00 H new ATOM 0 HD13 LEU A 21 10.220 1.958 3.154 1.00 0.00 H new ATOM 0 HD21 LEU A 21 11.910 3.227 5.375 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.481 1.503 5.269 1.00 0.00 H new ATOM 0 HD23 LEU A 21 13.187 1.989 5.406 1.00 0.00 H new ATOM 350 N ALA A 22 13.826 -1.170 1.027 1.00 0.00 N ATOM 351 CA ALA A 22 14.580 -2.395 0.775 1.00 0.00 C ATOM 352 C ALA A 22 15.617 -2.180 -0.315 1.00 0.00 C ATOM 353 O ALA A 22 16.723 -2.722 -0.251 1.00 0.00 O ATOM 354 CB ALA A 22 13.635 -3.527 0.364 1.00 0.00 C ATOM 0 H ALA A 22 12.816 -1.269 0.924 1.00 0.00 H new ATOM 0 HA ALA A 22 15.092 -2.668 1.698 1.00 0.00 H new ATOM 0 HB1 ALA A 22 14.212 -4.433 0.180 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.917 -3.710 1.164 1.00 0.00 H new ATOM 0 HB3 ALA A 22 13.102 -3.245 -0.544 1.00 0.00 H new ATOM 360 N LEU A 23 15.258 -1.390 -1.317 1.00 0.00 N ATOM 361 CA LEU A 23 16.178 -1.118 -2.414 1.00 0.00 C ATOM 362 C LEU A 23 17.452 -0.502 -1.861 1.00 0.00 C ATOM 363 O LEU A 23 18.555 -0.959 -2.157 1.00 0.00 O ATOM 364 CB LEU A 23 15.523 -0.181 -3.438 1.00 0.00 C ATOM 365 CG LEU A 23 16.536 0.217 -4.519 1.00 0.00 C ATOM 366 CD1 LEU A 23 17.098 -1.034 -5.208 1.00 0.00 C ATOM 367 CD2 LEU A 23 15.840 1.097 -5.561 1.00 0.00 C ATOM 0 H LEU A 23 14.350 -0.932 -1.394 1.00 0.00 H new ATOM 0 HA LEU A 23 16.425 -2.051 -2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 23 14.666 -0.674 -3.897 1.00 0.00 H new ATOM 0 HB3 LEU A 23 15.147 0.711 -2.937 1.00 0.00 H new ATOM 0 HG LEU A 23 17.356 0.764 -4.054 1.00 0.00 H new ATOM 0 HD11 LEU A 23 17.816 -0.737 -5.973 1.00 0.00 H new ATOM 0 HD12 LEU A 23 17.594 -1.664 -4.470 1.00 0.00 H new ATOM 0 HD13 LEU A 23 16.284 -1.591 -5.671 1.00 0.00 H new ATOM 0 HD21 LEU A 23 16.555 1.383 -6.332 1.00 0.00 H new ATOM 0 HD22 LEU A 23 15.019 0.543 -6.016 1.00 0.00 H new ATOM 0 HD23 LEU A 23 15.449 1.993 -5.078 1.00 0.00 H new ATOM 379 N LYS A 24 17.288 0.514 -1.029 1.00 0.00 N ATOM 380 CA LYS A 24 18.438 1.153 -0.409 1.00 0.00 C ATOM 381 C LYS A 24 19.118 0.141 0.493 1.00 0.00 C ATOM 382 O LYS A 24 20.278 -0.226 0.296 1.00 0.00 O ATOM 383 CB LYS A 24 18.009 2.365 0.429 1.00 0.00 C ATOM 384 CG LYS A 24 17.734 3.573 -0.478 1.00 0.00 C ATOM 385 CD LYS A 24 16.229 3.681 -0.757 1.00 0.00 C ATOM 386 CE LYS A 24 15.951 3.273 -2.202 1.00 0.00 C ATOM 387 NZ LYS A 24 16.532 4.294 -3.115 1.00 0.00 N ATOM 0 H LYS A 24 16.384 0.909 -0.770 1.00 0.00 H new ATOM 0 HA LYS A 24 19.117 1.499 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 24 17.114 2.121 1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 24 18.790 2.613 1.148 1.00 0.00 H new ATOM 0 HG2 LYS A 24 18.091 4.486 -0.002 1.00 0.00 H new ATOM 0 HG3 LYS A 24 18.280 3.468 -1.415 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.674 3.039 -0.073 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.888 4.702 -0.584 1.00 0.00 H new ATOM 0 HE2 LYS A 24 16.385 2.294 -2.407 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.877 3.187 -2.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 15.958 4.353 -3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 16.539 5.220 -2.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 17.505 4.024 -3.363 1.00 0.00 H new ATOM 401 N LYS A 25 18.362 -0.308 1.480 1.00 0.00 N ATOM 402 CA LYS A 25 18.845 -1.296 2.440 1.00 0.00 C ATOM 403 C LYS A 25 17.665 -1.882 3.209 1.00 0.00 C ATOM 404 O LYS A 25 17.140 -2.943 2.853 1.00 0.00 O ATOM 405 CB LYS A 25 19.862 -0.679 3.430 1.00 0.00 C ATOM 406 CG LYS A 25 19.896 0.862 3.337 1.00 0.00 C ATOM 407 CD LYS A 25 18.665 1.461 4.035 1.00 0.00 C ATOM 408 CE LYS A 25 18.768 2.994 4.087 1.00 0.00 C ATOM 409 NZ LYS A 25 20.193 3.408 4.208 1.00 0.00 N ATOM 0 H LYS A 25 17.402 -0.003 1.641 1.00 0.00 H new ATOM 0 HA LYS A 25 19.355 -2.084 1.886 1.00 0.00 H new ATOM 0 HB2 LYS A 25 19.604 -0.975 4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 25 20.856 -1.077 3.224 1.00 0.00 H new ATOM 0 HG2 LYS A 25 20.807 1.242 3.800 1.00 0.00 H new ATOM 0 HG3 LYS A 25 19.917 1.171 2.292 1.00 0.00 H new ATOM 0 HD2 LYS A 25 17.760 1.169 3.502 1.00 0.00 H new ATOM 0 HD3 LYS A 25 18.583 1.062 5.046 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.331 3.426 3.187 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.197 3.376 4.933 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.241 4.415 4.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.657 2.842 4.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.677 3.256 3.300 1.00 0.00 H new ATOM 423 N ALA A 26 17.253 -1.177 4.252 1.00 0.00 N ATOM 424 CA ALA A 26 16.134 -1.605 5.077 1.00 0.00 C ATOM 425 C ALA A 26 15.783 -0.501 6.062 1.00 0.00 C ATOM 426 O ALA A 26 16.374 -0.469 7.122 1.00 0.00 O ATOM 427 CB ALA A 26 16.493 -2.886 5.836 1.00 0.00 C ATOM 428 OXT ALA A 26 14.947 0.310 5.733 1.00 0.00 O ATOM 0 H ALA A 26 17.681 -0.300 4.548 1.00 0.00 H new ATOM 0 HA ALA A 26 15.276 -1.809 4.437 1.00 0.00 H new ATOM 0 HB1 ALA A 26 15.647 -3.195 6.449 1.00 0.00 H new ATOM 0 HB2 ALA A 26 16.733 -3.676 5.124 1.00 0.00 H new ATOM 0 HB3 ALA A 26 17.356 -2.700 6.476 1.00 0.00 H new TER 434 ALA A 26