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+ -157:sc= -0.0461 (180deg=-0.355) USER MOD Single : A 1 LYS NZ :NH3+ 146:sc= -0.0931 (180deg=-0.637) USER MOD Single : A 2 LYS NZ :NH3+ -165:sc= -0.202 (180deg=-0.973) USER MOD Single : A 10 HIS :FLIP no HD1:sc= -0.196 F(o=-1.8!,f=-0.2) USER MOD Single : A 11 HIS :FLIP no HE2:sc= -0.0527 F(o=-0.63,f=-0.053) USER MOD Single : A 14 HIS : no HD1:sc= -7.97! C(o=-8!,f=-9.7!) USER MOD Single : A 18 HIS : no HE2:sc= -10! C(o=-10!,f=-10!) USER MOD Single : A 24 LYS NZ :NH3+ -148:sc= -0.384 (180deg=-2.21!) USER MOD Single : A 25 LYS NZ :NH3+ 132:sc= -0.0575 (180deg=-3.93!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -16.299 6.788 -0.855 1.00 0.00 N ATOM 2 CA LYS A 1 -16.019 8.090 -1.515 1.00 0.00 C ATOM 3 C LYS A 1 -15.500 7.821 -2.918 1.00 0.00 C ATOM 4 O LYS A 1 -14.669 6.938 -3.110 1.00 0.00 O ATOM 5 CB LYS A 1 -14.964 8.872 -0.722 1.00 0.00 C ATOM 6 CG LYS A 1 -15.554 9.373 0.604 1.00 0.00 C ATOM 7 CD LYS A 1 -16.376 10.643 0.362 1.00 0.00 C ATOM 8 CE LYS A 1 -15.808 11.797 1.190 1.00 0.00 C ATOM 9 NZ LYS A 1 -14.384 12.035 0.820 1.00 0.00 N ATOM 0 H1 LYS A 1 -16.991 6.928 -0.091 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.684 6.121 -1.553 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.418 6.404 -0.458 1.00 0.00 H new ATOM 0 HA LYS A 1 -16.934 8.681 -1.556 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -14.101 8.235 -0.526 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -14.609 9.717 -1.312 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -16.183 8.601 1.047 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -14.753 9.578 1.314 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.359 10.901 -0.697 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.418 10.469 0.631 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -16.393 12.701 1.019 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -15.883 11.565 2.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -14.172 13.051 0.889 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -13.764 11.507 1.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -14.220 11.713 -0.155 1.00 0.00 H new ATOM 25 N LYS A 2 -15.988 8.589 -3.887 1.00 0.00 N ATOM 26 CA LYS A 2 -15.562 8.433 -5.276 1.00 0.00 C ATOM 27 C LYS A 2 -15.839 7.018 -5.784 1.00 0.00 C ATOM 28 O LYS A 2 -16.325 6.159 -5.044 1.00 0.00 O ATOM 29 CB LYS A 2 -14.068 8.748 -5.411 1.00 0.00 C ATOM 30 CG LYS A 2 -13.858 9.760 -6.544 1.00 0.00 C ATOM 31 CD LYS A 2 -14.324 11.141 -6.081 1.00 0.00 C ATOM 32 CE LYS A 2 -14.531 12.062 -7.291 1.00 0.00 C ATOM 33 NZ LYS A 2 -13.589 11.677 -8.381 1.00 0.00 N ATOM 0 H LYS A 2 -16.678 9.325 -3.738 1.00 0.00 H new ATOM 0 HA LYS A 2 -16.136 9.134 -5.882 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -13.684 9.151 -4.474 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -13.510 7.835 -5.617 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -12.806 9.794 -6.826 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -14.415 9.453 -7.429 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -15.254 11.050 -5.520 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -13.586 11.575 -5.406 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -15.560 11.990 -7.644 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -14.365 13.100 -7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -13.546 12.439 -9.088 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -12.641 11.521 -7.982 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -13.922 10.802 -8.835 1.00 0.00 H new ATOM 47 N ALA A 3 -15.528 6.787 -7.055 1.00 0.00 N ATOM 48 CA ALA A 3 -15.748 5.482 -7.671 1.00 0.00 C ATOM 49 C ALA A 3 -14.777 4.436 -7.126 1.00 0.00 C ATOM 50 O ALA A 3 -14.230 3.630 -7.885 1.00 0.00 O ATOM 51 CB ALA A 3 -15.583 5.593 -9.189 1.00 0.00 C ATOM 0 H ALA A 3 -15.123 7.485 -7.679 1.00 0.00 H new ATOM 0 HA ALA A 3 -16.762 5.162 -7.430 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -15.748 4.617 -9.645 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -16.308 6.305 -9.583 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -14.575 5.936 -9.421 1.00 0.00 H new ATOM 57 N LEU A 4 -14.575 4.440 -5.817 1.00 0.00 N ATOM 58 CA LEU A 4 -13.684 3.473 -5.187 1.00 0.00 C ATOM 59 C LEU A 4 -14.271 3.019 -3.857 1.00 0.00 C ATOM 60 O LEU A 4 -15.439 3.296 -3.562 1.00 0.00 O ATOM 61 CB LEU A 4 -12.290 4.087 -4.974 1.00 0.00 C ATOM 62 CG LEU A 4 -12.401 5.405 -4.196 1.00 0.00 C ATOM 63 CD1 LEU A 4 -12.383 5.130 -2.689 1.00 0.00 C ATOM 64 CD2 LEU A 4 -11.220 6.314 -4.549 1.00 0.00 C ATOM 0 H LEU A 4 -15.013 5.098 -5.172 1.00 0.00 H new ATOM 0 HA LEU A 4 -13.582 2.608 -5.843 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.657 3.387 -4.429 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.813 4.265 -5.938 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.338 5.892 -4.466 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.462 6.072 -2.146 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.224 4.488 -2.426 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.450 4.634 -2.421 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.302 7.249 -3.995 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.287 5.817 -4.285 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.230 6.524 -5.618 1.00 0.00 H new ATOM 76 N LEU A 5 -13.469 2.323 -3.063 1.00 0.00 N ATOM 77 CA LEU A 5 -13.916 1.831 -1.764 1.00 0.00 C ATOM 78 C LEU A 5 -12.740 1.785 -0.799 1.00 0.00 C ATOM 79 O LEU A 5 -11.594 1.618 -1.215 1.00 0.00 O ATOM 80 CB LEU A 5 -14.516 0.425 -1.916 1.00 0.00 C ATOM 81 CG LEU A 5 -15.353 0.080 -0.676 1.00 0.00 C ATOM 82 CD1 LEU A 5 -16.703 -0.513 -1.101 1.00 0.00 C ATOM 83 CD2 LEU A 5 -14.598 -0.936 0.187 1.00 0.00 C ATOM 0 H LEU A 5 -12.504 2.085 -3.294 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.678 2.504 -1.371 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.138 0.380 -2.810 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -13.720 -0.308 -2.044 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.527 0.990 -0.101 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.290 -0.755 -0.215 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.244 0.213 -1.708 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.535 -1.419 -1.683 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -15.193 -1.180 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -14.418 -1.842 -0.392 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -13.645 -0.510 0.501 1.00 0.00 H new ATOM 95 N ALA A 6 -13.022 1.934 0.489 1.00 0.00 N ATOM 96 CA ALA A 6 -11.968 1.901 1.493 1.00 0.00 C ATOM 97 C ALA A 6 -11.403 0.492 1.616 1.00 0.00 C ATOM 98 O ALA A 6 -11.531 -0.152 2.659 1.00 0.00 O ATOM 99 CB ALA A 6 -12.510 2.360 2.849 1.00 0.00 C ATOM 0 H ALA A 6 -13.961 2.077 0.860 1.00 0.00 H new ATOM 0 HA ALA A 6 -11.173 2.579 1.181 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -11.711 2.330 3.589 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -12.888 3.379 2.764 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -13.318 1.698 3.161 1.00 0.00 H new ATOM 105 N LEU A 7 -10.789 0.017 0.541 1.00 0.00 N ATOM 106 CA LEU A 7 -10.214 -1.326 0.532 1.00 0.00 C ATOM 107 C LEU A 7 -8.856 -1.335 1.231 1.00 0.00 C ATOM 108 O LEU A 7 -8.402 -0.308 1.738 1.00 0.00 O ATOM 109 CB LEU A 7 -10.083 -1.845 -0.908 1.00 0.00 C ATOM 110 CG LEU A 7 -8.846 -1.247 -1.595 1.00 0.00 C ATOM 111 CD1 LEU A 7 -8.722 -1.831 -3.003 1.00 0.00 C ATOM 112 CD2 LEU A 7 -8.997 0.271 -1.709 1.00 0.00 C ATOM 0 H LEU A 7 -10.675 0.535 -0.331 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.884 -1.990 1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.011 -2.933 -0.902 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -10.978 -1.588 -1.474 1.00 0.00 H new ATOM 0 HG LEU A 7 -7.961 -1.485 -1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.846 -1.410 -3.496 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -8.618 -2.914 -2.940 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.615 -1.586 -3.579 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.116 0.689 -2.197 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -9.884 0.505 -2.298 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -9.099 0.702 -0.713 1.00 0.00 H new ATOM 124 N ALA A 8 -8.224 -2.507 1.254 1.00 0.00 N ATOM 125 CA ALA A 8 -6.919 -2.678 1.897 1.00 0.00 C ATOM 126 C ALA A 8 -5.827 -2.909 0.862 1.00 0.00 C ATOM 127 O ALA A 8 -4.635 -2.907 1.173 1.00 0.00 O ATOM 128 CB ALA A 8 -6.971 -3.892 2.808 1.00 0.00 C ATOM 0 H ALA A 8 -8.596 -3.358 0.832 1.00 0.00 H new ATOM 0 HA ALA A 8 -6.694 -1.772 2.460 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.003 -4.026 3.291 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -7.738 -3.744 3.568 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -7.209 -4.778 2.220 1.00 0.00 H new ATOM 134 N LEU A 9 -6.250 -3.128 -0.354 1.00 0.00 N ATOM 135 CA LEU A 9 -5.330 -3.388 -1.451 1.00 0.00 C ATOM 136 C LEU A 9 -4.505 -2.157 -1.763 1.00 0.00 C ATOM 137 O LEU A 9 -3.303 -2.112 -1.498 1.00 0.00 O ATOM 138 CB LEU A 9 -6.126 -3.771 -2.684 1.00 0.00 C ATOM 139 CG LEU A 9 -5.601 -5.083 -3.276 1.00 0.00 C ATOM 140 CD1 LEU A 9 -6.441 -5.455 -4.497 1.00 0.00 C ATOM 141 CD2 LEU A 9 -4.140 -4.909 -3.703 1.00 0.00 C ATOM 0 H LEU A 9 -7.234 -3.133 -0.621 1.00 0.00 H new ATOM 0 HA LEU A 9 -4.660 -4.197 -1.161 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.179 -3.878 -2.425 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.059 -2.977 -3.428 1.00 0.00 H new ATOM 0 HG LEU A 9 -5.667 -5.871 -2.526 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -6.071 -6.388 -4.922 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -7.482 -5.579 -4.198 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -6.370 -4.663 -5.243 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -3.770 -5.844 -4.124 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -4.072 -4.121 -4.453 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -3.537 -4.637 -2.836 1.00 0.00 H new ATOM 153 N HIS A 10 -5.169 -1.154 -2.316 1.00 0.00 N ATOM 154 CA HIS A 10 -4.493 0.098 -2.646 1.00 0.00 C ATOM 155 C HIS A 10 -3.644 0.483 -1.463 1.00 0.00 C ATOM 156 O HIS A 10 -2.484 0.870 -1.589 1.00 0.00 O ATOM 157 CB HIS A 10 -5.507 1.206 -2.902 1.00 0.00 C ATOM 158 CG HIS A 10 -5.972 1.159 -4.328 1.00 0.00 C ATOM 159 ND1 HIS A 10 -7.083 0.602 -4.909 1.00 0.00 N flip ATOM 160 CD2 HIS A 10 -5.262 1.752 -5.358 1.00 0.00 C flip ATOM 161 CE1 HIS A 10 -7.068 0.845 -6.275 1.00 0.00 C flip ATOM 162 NE2 HIS A 10 -5.950 1.543 -6.494 1.00 0.00 N flip ATOM 0 H HIS A 10 -6.163 -1.177 -2.545 1.00 0.00 H new ATOM 0 HA HIS A 10 -3.891 -0.036 -3.545 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -6.358 1.094 -2.230 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -5.059 2.176 -2.689 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -4.327 2.285 -5.266 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -7.802 0.536 -7.004 1.00 0.00 H new ATOM 0 HE2 HIS A 10 -5.654 1.877 -7.411 1.00 0.00 H new ATOM 171 N HIS A 11 -4.258 0.318 -0.312 1.00 0.00 N ATOM 172 CA HIS A 11 -3.626 0.582 0.956 1.00 0.00 C ATOM 173 C HIS A 11 -2.206 0.065 0.938 1.00 0.00 C ATOM 174 O HIS A 11 -1.269 0.742 1.347 1.00 0.00 O ATOM 175 CB HIS A 11 -4.413 -0.162 2.024 1.00 0.00 C ATOM 176 CG HIS A 11 -5.195 0.812 2.850 1.00 0.00 C ATOM 177 ND1 HIS A 11 -6.346 1.499 2.588 1.00 0.00 N flip ATOM 178 CD2 HIS A 11 -4.818 1.177 4.133 1.00 0.00 C flip ATOM 179 CE1 HIS A 11 -6.692 2.282 3.684 1.00 0.00 C flip ATOM 180 NE2 HIS A 11 -5.735 2.051 4.590 1.00 0.00 N flip ATOM 0 H HIS A 11 -5.221 -0.007 -0.232 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.609 1.653 1.156 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -5.087 -0.880 1.557 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -3.734 -0.729 2.660 1.00 0.00 H new ATOM 0 HD1 HIS A 11 -6.874 1.446 1.717 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.948 0.825 4.668 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -7.547 2.934 3.782 1.00 0.00 H new ATOM 189 N LEU A 12 -2.078 -1.146 0.444 1.00 0.00 N ATOM 190 CA LEU A 12 -0.783 -1.794 0.353 1.00 0.00 C ATOM 191 C LEU A 12 -0.043 -1.291 -0.867 1.00 0.00 C ATOM 192 O LEU A 12 1.131 -0.949 -0.798 1.00 0.00 O ATOM 193 CB LEU A 12 -0.954 -3.318 0.261 1.00 0.00 C ATOM 194 CG LEU A 12 0.000 -4.008 1.249 1.00 0.00 C ATOM 195 CD1 LEU A 12 -0.192 -5.526 1.180 1.00 0.00 C ATOM 196 CD2 LEU A 12 1.457 -3.665 0.901 1.00 0.00 C ATOM 0 H LEU A 12 -2.857 -1.706 0.097 1.00 0.00 H new ATOM 0 HA LEU A 12 -0.209 -1.557 1.249 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.985 -3.592 0.485 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.748 -3.656 -0.755 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.223 -3.657 2.256 1.00 0.00 H new ATOM 0 HD11 LEU A 12 0.486 -6.011 1.882 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.221 -5.775 1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 12 0.022 -5.874 0.170 1.00 0.00 H new ATOM 0 HD21 LEU A 12 2.125 -4.158 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 12 1.680 -4.007 -0.110 1.00 0.00 H new ATOM 0 HD23 LEU A 12 1.601 -2.586 0.959 1.00 0.00 H new ATOM 208 N ALA A 13 -0.752 -1.238 -1.977 1.00 0.00 N ATOM 209 CA ALA A 13 -0.162 -0.762 -3.224 1.00 0.00 C ATOM 210 C ALA A 13 0.509 0.586 -3.008 1.00 0.00 C ATOM 211 O ALA A 13 1.585 0.858 -3.540 1.00 0.00 O ATOM 212 CB ALA A 13 -1.235 -0.632 -4.310 1.00 0.00 C ATOM 0 H ALA A 13 -1.731 -1.515 -2.047 1.00 0.00 H new ATOM 0 HA ALA A 13 0.584 -1.487 -3.548 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -0.777 -0.276 -5.233 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -1.695 -1.604 -4.485 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -1.997 0.077 -3.986 1.00 0.00 H new ATOM 218 N HIS A 14 -0.135 1.431 -2.225 1.00 0.00 N ATOM 219 CA HIS A 14 0.417 2.745 -1.952 1.00 0.00 C ATOM 220 C HIS A 14 1.549 2.625 -0.950 1.00 0.00 C ATOM 221 O HIS A 14 2.616 3.228 -1.115 1.00 0.00 O ATOM 222 CB HIS A 14 -0.685 3.688 -1.484 1.00 0.00 C ATOM 223 CG HIS A 14 -0.543 4.077 -0.040 1.00 0.00 C ATOM 224 ND1 HIS A 14 0.449 4.935 0.406 1.00 0.00 N ATOM 225 CD2 HIS A 14 -1.302 3.770 1.062 1.00 0.00 C ATOM 226 CE1 HIS A 14 0.261 5.117 1.728 1.00 0.00 C ATOM 227 NE2 HIS A 14 -0.792 4.428 2.178 1.00 0.00 N ATOM 0 H HIS A 14 -1.028 1.236 -1.772 1.00 0.00 H new ATOM 0 HA HIS A 14 0.834 3.173 -2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.674 4.587 -2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.653 3.211 -1.634 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -2.163 3.118 1.063 1.00 0.00 H new ATOM 0 HE1 HIS A 14 0.885 5.743 2.348 1.00 0.00 H new ATOM 0 HE2 HIS A 14 -1.146 4.392 3.134 1.00 0.00 H new ATOM 236 N LEU A 15 1.341 1.792 0.050 1.00 0.00 N ATOM 237 CA LEU A 15 2.390 1.543 1.014 1.00 0.00 C ATOM 238 C LEU A 15 3.558 1.026 0.222 1.00 0.00 C ATOM 239 O LEU A 15 4.718 1.321 0.488 1.00 0.00 O ATOM 240 CB LEU A 15 1.981 0.444 1.994 1.00 0.00 C ATOM 241 CG LEU A 15 1.370 1.014 3.272 1.00 0.00 C ATOM 242 CD1 LEU A 15 0.725 2.373 3.011 1.00 0.00 C ATOM 243 CD2 LEU A 15 0.307 0.037 3.766 1.00 0.00 C ATOM 0 H LEU A 15 0.471 1.285 0.214 1.00 0.00 H new ATOM 0 HA LEU A 15 2.610 2.450 1.576 1.00 0.00 H new ATOM 0 HB2 LEU A 15 1.263 -0.220 1.514 1.00 0.00 H new ATOM 0 HB3 LEU A 15 2.853 -0.159 2.247 1.00 0.00 H new ATOM 0 HG LEU A 15 2.154 1.149 4.018 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.297 2.757 3.937 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.479 3.069 2.644 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.063 2.265 2.265 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.145 0.423 4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.462 -0.081 3.002 1.00 0.00 H new ATOM 0 HD23 LEU A 15 0.768 -0.930 3.969 1.00 0.00 H new ATOM 255 N ALA A 16 3.189 0.249 -0.772 1.00 0.00 N ATOM 256 CA ALA A 16 4.160 -0.359 -1.663 1.00 0.00 C ATOM 257 C ALA A 16 4.898 0.721 -2.424 1.00 0.00 C ATOM 258 O ALA A 16 6.046 0.543 -2.806 1.00 0.00 O ATOM 259 CB ALA A 16 3.475 -1.311 -2.649 1.00 0.00 C ATOM 0 H ALA A 16 2.218 0.021 -0.987 1.00 0.00 H new ATOM 0 HA ALA A 16 4.867 -0.934 -1.064 1.00 0.00 H new ATOM 0 HB1 ALA A 16 4.223 -1.754 -3.306 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.963 -2.100 -2.097 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.750 -0.757 -3.246 1.00 0.00 H new ATOM 265 N LEU A 17 4.222 1.831 -2.645 1.00 0.00 N ATOM 266 CA LEU A 17 4.813 2.941 -3.367 1.00 0.00 C ATOM 267 C LEU A 17 6.029 3.456 -2.632 1.00 0.00 C ATOM 268 O LEU A 17 7.093 3.653 -3.229 1.00 0.00 O ATOM 269 CB LEU A 17 3.755 4.047 -3.581 1.00 0.00 C ATOM 270 CG LEU A 17 4.137 5.357 -2.873 1.00 0.00 C ATOM 271 CD1 LEU A 17 5.183 6.109 -3.700 1.00 0.00 C ATOM 272 CD2 LEU A 17 2.892 6.231 -2.723 1.00 0.00 C ATOM 0 H LEU A 17 3.263 1.989 -2.335 1.00 0.00 H new ATOM 0 HA LEU A 17 5.147 2.603 -4.348 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.637 4.233 -4.648 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.790 3.702 -3.209 1.00 0.00 H new ATOM 0 HG LEU A 17 4.550 5.128 -1.891 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.450 7.036 -3.193 1.00 0.00 H new ATOM 0 HD12 LEU A 17 6.072 5.489 -3.813 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.773 6.338 -4.684 1.00 0.00 H new ATOM 0 HD21 LEU A 17 3.159 7.161 -2.221 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.483 6.455 -3.709 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.145 5.701 -2.132 1.00 0.00 H new ATOM 284 N HIS A 18 5.889 3.656 -1.342 1.00 0.00 N ATOM 285 CA HIS A 18 7.027 4.133 -0.572 1.00 0.00 C ATOM 286 C HIS A 18 7.925 2.979 -0.247 1.00 0.00 C ATOM 287 O HIS A 18 9.141 3.040 -0.445 1.00 0.00 O ATOM 288 CB HIS A 18 6.584 4.849 0.685 1.00 0.00 C ATOM 289 CG HIS A 18 5.879 3.938 1.640 1.00 0.00 C ATOM 290 ND1 HIS A 18 6.543 3.253 2.646 1.00 0.00 N ATOM 291 CD2 HIS A 18 4.553 3.658 1.801 1.00 0.00 C ATOM 292 CE1 HIS A 18 5.615 2.601 3.368 1.00 0.00 C ATOM 293 NE2 HIS A 18 4.383 2.818 2.899 1.00 0.00 N ATOM 0 H HIS A 18 5.031 3.504 -0.812 1.00 0.00 H new ATOM 0 HA HIS A 18 7.578 4.857 -1.172 1.00 0.00 H new ATOM 0 HB2 HIS A 18 7.453 5.285 1.177 1.00 0.00 H new ATOM 0 HB3 HIS A 18 5.923 5.673 0.417 1.00 0.00 H new ATOM 0 HD1 HIS A 18 7.550 3.245 2.808 1.00 0.00 H new ATOM 0 HD2 HIS A 18 3.757 4.031 1.173 1.00 0.00 H new ATOM 0 HE1 HIS A 18 5.838 1.979 4.222 1.00 0.00 H new ATOM 302 N LEU A 19 7.308 1.912 0.206 1.00 0.00 N ATOM 303 CA LEU A 19 8.054 0.702 0.504 1.00 0.00 C ATOM 304 C LEU A 19 8.921 0.401 -0.692 1.00 0.00 C ATOM 305 O LEU A 19 10.032 -0.118 -0.577 1.00 0.00 O ATOM 306 CB LEU A 19 7.111 -0.471 0.718 1.00 0.00 C ATOM 307 CG LEU A 19 6.374 -0.307 2.038 1.00 0.00 C ATOM 308 CD1 LEU A 19 5.192 -1.279 2.073 1.00 0.00 C ATOM 309 CD2 LEU A 19 7.342 -0.611 3.178 1.00 0.00 C ATOM 0 H LEU A 19 6.304 1.852 0.376 1.00 0.00 H new ATOM 0 HA LEU A 19 8.644 0.848 1.409 1.00 0.00 H new ATOM 0 HB2 LEU A 19 6.396 -0.529 -0.103 1.00 0.00 H new ATOM 0 HB3 LEU A 19 7.673 -1.405 0.718 1.00 0.00 H new ATOM 0 HG LEU A 19 5.999 0.711 2.144 1.00 0.00 H new ATOM 0 HD11 LEU A 19 4.658 -1.168 3.017 1.00 0.00 H new ATOM 0 HD12 LEU A 19 4.517 -1.061 1.246 1.00 0.00 H new ATOM 0 HD13 LEU A 19 5.559 -2.301 1.982 1.00 0.00 H new ATOM 0 HD21 LEU A 19 6.828 -0.497 4.132 1.00 0.00 H new ATOM 0 HD22 LEU A 19 7.707 -1.633 3.082 1.00 0.00 H new ATOM 0 HD23 LEU A 19 8.183 0.081 3.135 1.00 0.00 H new ATOM 321 N ALA A 20 8.382 0.757 -1.850 1.00 0.00 N ATOM 322 CA ALA A 20 9.098 0.544 -3.101 1.00 0.00 C ATOM 323 C ALA A 20 10.382 1.338 -3.077 1.00 0.00 C ATOM 324 O ALA A 20 11.472 0.778 -3.149 1.00 0.00 O ATOM 325 CB ALA A 20 8.256 0.972 -4.304 1.00 0.00 C ATOM 0 H ALA A 20 7.463 1.189 -1.950 1.00 0.00 H new ATOM 0 HA ALA A 20 9.312 -0.520 -3.199 1.00 0.00 H new ATOM 0 HB1 ALA A 20 8.819 0.800 -5.222 1.00 0.00 H new ATOM 0 HB2 ALA A 20 7.335 0.390 -4.329 1.00 0.00 H new ATOM 0 HB3 ALA A 20 8.014 2.031 -4.220 1.00 0.00 H new ATOM 331 N LEU A 21 10.238 2.646 -2.961 1.00 0.00 N ATOM 332 CA LEU A 21 11.394 3.532 -2.907 1.00 0.00 C ATOM 333 C LEU A 21 12.399 2.991 -1.912 1.00 0.00 C ATOM 334 O LEU A 21 13.586 2.851 -2.210 1.00 0.00 O ATOM 335 CB LEU A 21 10.972 4.941 -2.482 1.00 0.00 C ATOM 336 CG LEU A 21 9.953 5.506 -3.477 1.00 0.00 C ATOM 337 CD1 LEU A 21 9.183 6.652 -2.815 1.00 0.00 C ATOM 338 CD2 LEU A 21 10.687 6.035 -4.711 1.00 0.00 C ATOM 0 H LEU A 21 9.337 3.120 -2.902 1.00 0.00 H new ATOM 0 HA LEU A 21 11.842 3.582 -3.900 1.00 0.00 H new ATOM 0 HB2 LEU A 21 10.539 4.914 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 21 11.845 5.592 -2.434 1.00 0.00 H new ATOM 0 HG LEU A 21 9.258 4.721 -3.775 1.00 0.00 H new ATOM 0 HD11 LEU A 21 8.457 7.057 -3.520 1.00 0.00 H new ATOM 0 HD12 LEU A 21 8.663 6.279 -1.932 1.00 0.00 H new ATOM 0 HD13 LEU A 21 9.880 7.437 -2.521 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.963 6.437 -5.420 1.00 0.00 H new ATOM 0 HD22 LEU A 21 11.379 6.822 -4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 21 11.242 5.223 -5.180 1.00 0.00 H new ATOM 350 N ALA A 22 11.896 2.677 -0.729 1.00 0.00 N ATOM 351 CA ALA A 22 12.732 2.131 0.336 1.00 0.00 C ATOM 352 C ALA A 22 13.530 0.944 -0.179 1.00 0.00 C ATOM 353 O ALA A 22 14.725 0.809 0.098 1.00 0.00 O ATOM 354 CB ALA A 22 11.864 1.700 1.517 1.00 0.00 C ATOM 0 H ALA A 22 10.914 2.790 -0.479 1.00 0.00 H new ATOM 0 HA ALA A 22 13.424 2.905 0.668 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.498 1.294 2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 22 11.316 2.561 1.899 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.158 0.937 1.190 1.00 0.00 H new ATOM 360 N LEU A 23 12.864 0.090 -0.940 1.00 0.00 N ATOM 361 CA LEU A 23 13.522 -1.083 -1.511 1.00 0.00 C ATOM 362 C LEU A 23 14.377 -0.654 -2.688 1.00 0.00 C ATOM 363 O LEU A 23 15.554 -0.996 -2.781 1.00 0.00 O ATOM 364 CB LEU A 23 12.484 -2.101 -1.990 1.00 0.00 C ATOM 365 CG LEU A 23 11.729 -2.675 -0.787 1.00 0.00 C ATOM 366 CD1 LEU A 23 10.357 -3.182 -1.237 1.00 0.00 C ATOM 367 CD2 LEU A 23 12.524 -3.842 -0.192 1.00 0.00 C ATOM 0 H LEU A 23 11.876 0.182 -1.177 1.00 0.00 H new ATOM 0 HA LEU A 23 14.143 -1.545 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 23 11.784 -1.625 -2.677 1.00 0.00 H new ATOM 0 HB3 LEU A 23 12.975 -2.904 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 23 11.604 -1.895 -0.036 1.00 0.00 H new ATOM 0 HD11 LEU A 23 9.821 -3.590 -0.380 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.786 -2.357 -1.663 1.00 0.00 H new ATOM 0 HD13 LEU A 23 10.486 -3.961 -1.989 1.00 0.00 H new ATOM 0 HD21 LEU A 23 11.986 -4.250 0.664 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.649 -4.619 -0.946 1.00 0.00 H new ATOM 0 HD23 LEU A 23 13.503 -3.488 0.130 1.00 0.00 H new ATOM 379 N LYS A 24 13.759 0.100 -3.578 1.00 0.00 N ATOM 380 CA LYS A 24 14.432 0.601 -4.765 1.00 0.00 C ATOM 381 C LYS A 24 15.766 1.216 -4.386 1.00 0.00 C ATOM 382 O LYS A 24 16.805 0.884 -4.960 1.00 0.00 O ATOM 383 CB LYS A 24 13.551 1.658 -5.453 1.00 0.00 C ATOM 384 CG LYS A 24 13.911 1.756 -6.941 1.00 0.00 C ATOM 385 CD LYS A 24 14.837 2.959 -7.175 1.00 0.00 C ATOM 386 CE LYS A 24 14.008 4.206 -7.512 1.00 0.00 C ATOM 387 NZ LYS A 24 13.000 3.877 -8.556 1.00 0.00 N ATOM 0 H LYS A 24 12.782 0.382 -3.501 1.00 0.00 H new ATOM 0 HA LYS A 24 14.605 -0.228 -5.451 1.00 0.00 H new ATOM 0 HB2 LYS A 24 12.499 1.394 -5.342 1.00 0.00 H new ATOM 0 HB3 LYS A 24 13.689 2.627 -4.973 1.00 0.00 H new ATOM 0 HG2 LYS A 24 14.402 0.839 -7.267 1.00 0.00 H new ATOM 0 HG3 LYS A 24 13.005 1.862 -7.537 1.00 0.00 H new ATOM 0 HD2 LYS A 24 15.439 3.143 -6.285 1.00 0.00 H new ATOM 0 HD3 LYS A 24 15.529 2.742 -7.989 1.00 0.00 H new ATOM 0 HE2 LYS A 24 13.509 4.575 -6.616 1.00 0.00 H new ATOM 0 HE3 LYS A 24 14.662 5.004 -7.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 12.833 4.712 -9.153 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 13.353 3.096 -9.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 12.109 3.593 -8.101 1.00 0.00 H new ATOM 401 N LYS A 25 15.722 2.106 -3.413 1.00 0.00 N ATOM 402 CA LYS A 25 16.923 2.779 -2.942 1.00 0.00 C ATOM 403 C LYS A 25 16.976 2.788 -1.420 1.00 0.00 C ATOM 404 O LYS A 25 16.356 3.639 -0.773 1.00 0.00 O ATOM 405 CB LYS A 25 16.952 4.216 -3.468 1.00 0.00 C ATOM 406 CG LYS A 25 18.328 4.836 -3.198 1.00 0.00 C ATOM 407 CD LYS A 25 18.188 6.036 -2.250 1.00 0.00 C ATOM 408 CE LYS A 25 18.766 5.693 -0.871 1.00 0.00 C ATOM 409 NZ LYS A 25 20.093 5.034 -1.027 1.00 0.00 N ATOM 0 H LYS A 25 14.867 2.382 -2.931 1.00 0.00 H new ATOM 0 HA LYS A 25 17.791 2.236 -3.316 1.00 0.00 H new ATOM 0 HB2 LYS A 25 16.741 4.227 -4.537 1.00 0.00 H new ATOM 0 HB3 LYS A 25 16.175 4.807 -2.984 1.00 0.00 H new ATOM 0 HG2 LYS A 25 18.992 4.091 -2.759 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.783 5.155 -4.136 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.708 6.899 -2.666 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.138 6.312 -2.154 1.00 0.00 H new ATOM 0 HE2 LYS A 25 18.868 6.599 -0.274 1.00 0.00 H new ATOM 0 HE3 LYS A 25 18.084 5.034 -0.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 20.780 5.480 -0.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 20.008 4.024 -0.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 20.418 5.137 -2.009 1.00 0.00 H new ATOM 423 N ALA A 26 17.731 1.848 -0.855 1.00 0.00 N ATOM 424 CA ALA A 26 17.877 1.759 0.595 1.00 0.00 C ATOM 425 C ALA A 26 19.051 2.615 1.062 1.00 0.00 C ATOM 426 O ALA A 26 19.106 2.922 2.237 1.00 0.00 O ATOM 427 CB ALA A 26 18.107 0.304 1.015 1.00 0.00 C ATOM 428 OXT ALA A 26 19.885 2.943 0.238 1.00 0.00 O ATOM 0 H ALA A 26 18.249 1.141 -1.377 1.00 0.00 H new ATOM 0 HA ALA A 26 16.960 2.126 1.057 1.00 0.00 H new ATOM 0 HB1 ALA A 26 18.214 0.251 2.098 1.00 0.00 H new ATOM 0 HB2 ALA A 26 17.257 -0.303 0.704 1.00 0.00 H new ATOM 0 HB3 ALA A 26 19.014 -0.072 0.542 1.00 0.00 H new TER 434 ALA A 26