USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 hydrogens (2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc=0.000847 X(o=0.00085,f=-0.08) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -137:sc= -0.0195 (180deg=-0.27) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -20.479 -3.771 -3.731 1.00 0.00 N ATOM 2 CA LYS A 1 -20.010 -2.473 -3.159 1.00 0.00 C ATOM 3 C LYS A 1 -18.869 -2.716 -2.167 1.00 0.00 C ATOM 4 O LYS A 1 -18.992 -3.497 -1.244 1.00 0.00 O ATOM 5 CB LYS A 1 -21.226 -1.881 -2.442 1.00 0.00 C ATOM 6 CG LYS A 1 -20.911 -0.451 -2.000 1.00 0.00 C ATOM 7 CD LYS A 1 -21.471 -0.214 -0.596 1.00 0.00 C ATOM 8 CE LYS A 1 -21.079 1.186 -0.118 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.988 1.473 1.028 1.00 0.00 N ATOM 0 H1 LYS A 1 -21.253 -3.595 -4.403 1.00 0.00 H new ATOM 0 H2 LYS A 1 -19.692 -4.237 -4.225 1.00 0.00 H new ATOM 0 H3 LYS A 1 -20.819 -4.386 -2.964 1.00 0.00 H new ATOM 0 HA LYS A 1 -19.629 -1.801 -3.928 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -22.091 -1.886 -3.106 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -21.485 -2.492 -1.577 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.833 -0.287 -2.005 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -21.346 0.261 -2.701 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -22.556 -0.316 -0.604 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.085 -0.966 0.092 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.034 1.219 0.190 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -21.201 1.922 -0.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.779 2.418 1.409 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -22.976 1.441 0.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -21.845 0.760 1.772 1.00 0.00 H new ATOM 25 N LEU A 2 -17.760 -2.054 -2.350 1.00 0.00 N ATOM 26 CA LEU A 2 -16.615 -2.247 -1.417 1.00 0.00 C ATOM 27 C LEU A 2 -15.936 -0.905 -1.138 1.00 0.00 C ATOM 28 O LEU A 2 -15.714 -0.112 -2.032 1.00 0.00 O ATOM 29 CB LEU A 2 -15.662 -3.193 -2.149 1.00 0.00 C ATOM 30 CG LEU A 2 -15.980 -4.639 -1.763 1.00 0.00 C ATOM 31 CD1 LEU A 2 -16.916 -5.256 -2.806 1.00 0.00 C ATOM 32 CD2 LEU A 2 -14.681 -5.447 -1.705 1.00 0.00 C ATOM 0 H LEU A 2 -17.597 -1.388 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.926 -2.652 -0.454 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -15.761 -3.063 -3.227 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.629 -2.956 -1.893 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.465 -4.655 -0.787 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -17.141 -6.286 -2.529 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.841 -4.681 -2.850 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.433 -5.240 -3.783 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.906 -6.478 -1.430 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.197 -5.429 -2.682 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.014 -5.010 -0.962 1.00 0.00 H new ATOM 44 N LYS A 3 -15.612 -0.642 0.097 1.00 0.00 N ATOM 45 CA LYS A 3 -14.956 0.653 0.436 1.00 0.00 C ATOM 46 C LYS A 3 -13.592 0.410 1.086 1.00 0.00 C ATOM 47 O LYS A 3 -13.277 0.969 2.118 1.00 0.00 O ATOM 48 CB LYS A 3 -15.911 1.329 1.422 1.00 0.00 C ATOM 49 CG LYS A 3 -15.979 2.830 1.127 1.00 0.00 C ATOM 50 CD LYS A 3 -16.799 3.531 2.214 1.00 0.00 C ATOM 51 CE LYS A 3 -18.234 3.001 2.194 1.00 0.00 C ATOM 52 NZ LYS A 3 -19.092 4.213 2.311 1.00 0.00 N ATOM 0 H LYS A 3 -15.773 -1.267 0.887 1.00 0.00 H new ATOM 0 HA LYS A 3 -14.775 1.267 -0.446 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -16.904 0.887 1.342 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -15.570 1.164 2.444 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.974 3.249 1.089 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -16.432 2.999 0.150 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -16.350 3.357 3.192 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.796 4.608 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -18.442 2.458 1.272 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -18.412 2.310 3.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -20.093 3.932 2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -18.877 4.706 3.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.906 4.849 1.509 1.00 0.00 H new ATOM 66 N LEU A 4 -12.776 -0.411 0.485 1.00 0.00 N ATOM 67 CA LEU A 4 -11.428 -0.678 1.062 1.00 0.00 C ATOM 68 C LEU A 4 -10.347 -0.330 0.035 1.00 0.00 C ATOM 69 O LEU A 4 -9.172 -0.552 0.253 1.00 0.00 O ATOM 70 CB LEU A 4 -11.424 -2.176 1.411 1.00 0.00 C ATOM 71 CG LEU A 4 -10.987 -3.016 0.206 1.00 0.00 C ATOM 72 CD1 LEU A 4 -10.758 -4.462 0.653 1.00 0.00 C ATOM 73 CD2 LEU A 4 -12.080 -2.982 -0.862 1.00 0.00 C ATOM 0 H LEU A 4 -12.984 -0.909 -0.381 1.00 0.00 H new ATOM 0 HA LEU A 4 -11.220 -0.075 1.946 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.751 -2.357 2.249 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.420 -2.482 1.731 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.063 -2.610 -0.206 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -10.447 -5.062 -0.202 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -9.981 -4.488 1.417 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.683 -4.867 1.063 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.770 -3.579 -1.719 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -13.003 -3.390 -0.451 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -12.247 -1.953 -1.179 1.00 0.00 H new ATOM 85 N PHE A 5 -10.739 0.222 -1.083 1.00 0.00 N ATOM 86 CA PHE A 5 -9.736 0.594 -2.123 1.00 0.00 C ATOM 87 C PHE A 5 -8.646 1.454 -1.497 1.00 0.00 C ATOM 88 O PHE A 5 -7.528 1.517 -1.967 1.00 0.00 O ATOM 89 CB PHE A 5 -10.522 1.399 -3.152 1.00 0.00 C ATOM 90 CG PHE A 5 -10.185 0.911 -4.540 1.00 0.00 C ATOM 91 CD1 PHE A 5 -10.744 -0.279 -5.024 1.00 0.00 C ATOM 92 CD2 PHE A 5 -9.309 1.650 -5.343 1.00 0.00 C ATOM 93 CE1 PHE A 5 -10.426 -0.729 -6.311 1.00 0.00 C ATOM 94 CE2 PHE A 5 -8.992 1.200 -6.630 1.00 0.00 C ATOM 95 CZ PHE A 5 -9.550 0.011 -7.114 1.00 0.00 C ATOM 0 H PHE A 5 -11.709 0.431 -1.320 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.250 -0.274 -2.569 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.592 1.297 -2.969 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.283 2.458 -3.060 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -11.420 -0.849 -4.404 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.878 2.567 -4.970 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -10.856 -1.647 -6.684 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.316 1.771 -7.250 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.305 -0.336 -8.107 1.00 0.00 H new ATOM 105 N LYS A 6 -8.983 2.117 -0.437 1.00 0.00 N ATOM 106 CA LYS A 6 -7.994 2.992 0.255 1.00 0.00 C ATOM 107 C LYS A 6 -7.061 2.152 1.129 1.00 0.00 C ATOM 108 O LYS A 6 -6.068 2.632 1.639 1.00 0.00 O ATOM 109 CB LYS A 6 -8.841 3.928 1.119 1.00 0.00 C ATOM 110 CG LYS A 6 -8.755 5.354 0.572 1.00 0.00 C ATOM 111 CD LYS A 6 -9.761 6.242 1.308 1.00 0.00 C ATOM 112 CE LYS A 6 -10.400 7.220 0.320 1.00 0.00 C ATOM 113 NZ LYS A 6 -10.892 8.349 1.159 1.00 0.00 N ATOM 0 H LYS A 6 -9.909 2.094 -0.011 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.362 3.538 -0.445 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.878 3.593 1.126 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.491 3.902 2.151 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.746 5.745 0.701 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.964 5.358 -0.498 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.530 5.627 1.776 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.261 6.790 2.107 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.676 7.564 -0.419 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.217 6.750 -0.228 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -11.344 9.062 0.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.584 7.993 1.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.092 8.781 1.663 1.00 0.00 H new ATOM 127 N LYS A 7 -7.379 0.903 1.309 1.00 0.00 N ATOM 128 CA LYS A 7 -6.517 0.025 2.153 1.00 0.00 C ATOM 129 C LYS A 7 -5.382 -0.581 1.322 1.00 0.00 C ATOM 130 O LYS A 7 -4.552 -1.312 1.826 1.00 0.00 O ATOM 131 CB LYS A 7 -7.453 -1.068 2.663 1.00 0.00 C ATOM 132 CG LYS A 7 -7.032 -1.480 4.073 1.00 0.00 C ATOM 133 CD LYS A 7 -8.009 -2.526 4.607 1.00 0.00 C ATOM 134 CE LYS A 7 -7.753 -3.863 3.911 1.00 0.00 C ATOM 135 NZ LYS A 7 -8.167 -4.895 4.900 1.00 0.00 N ATOM 0 H LYS A 7 -8.200 0.449 0.909 1.00 0.00 H new ATOM 0 HA LYS A 7 -6.044 0.575 2.967 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.482 -0.707 2.670 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.422 -1.929 1.996 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.020 -1.885 4.059 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.018 -0.610 4.730 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.888 -2.636 5.685 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.035 -2.203 4.432 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.329 -3.945 2.989 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.703 -3.973 3.641 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -8.021 -5.842 4.495 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.597 -4.796 5.764 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -9.173 -4.769 5.133 1.00 0.00 H new ATOM 149 N ILE A 8 -5.343 -0.289 0.053 1.00 0.00 N ATOM 150 CA ILE A 8 -4.267 -0.853 -0.813 1.00 0.00 C ATOM 151 C ILE A 8 -3.482 0.275 -1.482 1.00 0.00 C ATOM 152 O ILE A 8 -2.501 0.048 -2.163 1.00 0.00 O ATOM 153 CB ILE A 8 -5.006 -1.689 -1.857 1.00 0.00 C ATOM 154 CG1 ILE A 8 -6.098 -2.512 -1.168 1.00 0.00 C ATOM 155 CG2 ILE A 8 -4.021 -2.631 -2.551 1.00 0.00 C ATOM 156 CD1 ILE A 8 -6.645 -3.562 -2.137 1.00 0.00 C ATOM 0 H ILE A 8 -6.010 0.317 -0.425 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.547 -1.446 -0.250 1.00 0.00 H new ATOM 0 HB ILE A 8 -5.458 -1.028 -2.597 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.694 -2.999 -0.280 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.903 -1.858 -0.834 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.550 -3.226 -3.295 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.242 -2.047 -3.041 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.568 -3.292 -1.812 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.422 -4.145 -1.642 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -7.066 -3.066 -3.012 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.838 -4.225 -2.449 1.00 0.00 H new ATOM 168 N GLY A 9 -3.908 1.490 -1.292 1.00 0.00 N ATOM 169 CA GLY A 9 -3.190 2.639 -1.914 1.00 0.00 C ATOM 170 C GLY A 9 -1.884 2.891 -1.164 1.00 0.00 C ATOM 171 O GLY A 9 -1.021 3.616 -1.619 1.00 0.00 O ATOM 0 H GLY A 9 -4.723 1.740 -0.732 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.984 2.428 -2.963 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.816 3.531 -1.885 1.00 0.00 H new ATOM 175 N ILE A 10 -1.733 2.291 -0.019 1.00 0.00 N ATOM 176 CA ILE A 10 -0.484 2.480 0.772 1.00 0.00 C ATOM 177 C ILE A 10 0.202 1.130 0.984 1.00 0.00 C ATOM 178 O ILE A 10 1.131 1.007 1.758 1.00 0.00 O ATOM 179 CB ILE A 10 -0.946 3.065 2.109 1.00 0.00 C ATOM 180 CG1 ILE A 10 -1.577 4.441 1.877 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.253 3.206 3.050 1.00 0.00 C ATOM 182 CD1 ILE A 10 -2.456 4.805 3.074 1.00 0.00 C ATOM 0 H ILE A 10 -2.424 1.674 0.407 1.00 0.00 H new ATOM 0 HA ILE A 10 0.233 3.131 0.272 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.683 2.399 2.558 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.799 5.192 1.742 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.173 4.431 0.964 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.078 3.623 4.001 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.700 2.226 3.219 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.992 3.870 2.601 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.906 5.784 2.911 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.242 4.059 3.188 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.847 4.832 3.978 1.00 0.00 H new ATOM 194 N GLY A 11 -0.252 0.113 0.302 1.00 0.00 N ATOM 195 CA GLY A 11 0.371 -1.229 0.464 1.00 0.00 C ATOM 196 C GLY A 11 1.606 -1.330 -0.426 1.00 0.00 C ATOM 197 O GLY A 11 2.506 -2.105 -0.175 1.00 0.00 O ATOM 0 H GLY A 11 -1.027 0.155 -0.360 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.647 -1.390 1.506 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.345 -2.008 0.200 1.00 0.00 H new ATOM 201 N LYS A 12 1.656 -0.545 -1.460 1.00 0.00 N ATOM 202 CA LYS A 12 2.837 -0.585 -2.366 1.00 0.00 C ATOM 203 C LYS A 12 3.933 0.321 -1.819 1.00 0.00 C ATOM 204 O LYS A 12 5.106 0.121 -2.064 1.00 0.00 O ATOM 205 CB LYS A 12 2.337 -0.076 -3.718 1.00 0.00 C ATOM 206 CG LYS A 12 3.532 0.172 -4.639 1.00 0.00 C ATOM 207 CD LYS A 12 3.059 0.180 -6.093 1.00 0.00 C ATOM 208 CE LYS A 12 3.529 1.466 -6.774 1.00 0.00 C ATOM 209 NZ LYS A 12 3.559 1.142 -8.228 1.00 0.00 N ATOM 0 H LYS A 12 0.931 0.124 -1.720 1.00 0.00 H new ATOM 0 HA LYS A 12 3.258 -1.587 -2.453 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.663 -0.805 -4.167 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.769 0.845 -3.585 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.003 1.123 -4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.284 -0.603 -4.494 1.00 0.00 H new ATOM 0 HD2 LYS A 12 3.454 -0.689 -6.620 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.972 0.111 -6.134 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.850 2.293 -6.568 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.514 1.765 -6.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 3.873 1.977 -8.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.219 0.356 -8.395 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 2.606 0.867 -8.542 1.00 0.00 H new ATOM 223 N PHE A 13 3.552 1.307 -1.067 1.00 0.00 N ATOM 224 CA PHE A 13 4.561 2.229 -0.480 1.00 0.00 C ATOM 225 C PHE A 13 5.415 1.463 0.519 1.00 0.00 C ATOM 226 O PHE A 13 6.612 1.646 0.612 1.00 0.00 O ATOM 227 CB PHE A 13 3.750 3.321 0.219 1.00 0.00 C ATOM 228 CG PHE A 13 4.355 4.671 -0.086 1.00 0.00 C ATOM 229 CD1 PHE A 13 5.741 4.801 -0.235 1.00 0.00 C ATOM 230 CD2 PHE A 13 3.527 5.792 -0.218 1.00 0.00 C ATOM 231 CE1 PHE A 13 6.299 6.054 -0.517 1.00 0.00 C ATOM 232 CE2 PHE A 13 4.086 7.044 -0.499 1.00 0.00 C ATOM 233 CZ PHE A 13 5.472 7.175 -0.648 1.00 0.00 C ATOM 0 H PHE A 13 2.582 1.518 -0.831 1.00 0.00 H new ATOM 0 HA PHE A 13 5.233 2.654 -1.226 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.714 3.291 -0.117 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.741 3.149 1.295 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.379 3.936 -0.133 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.458 5.691 -0.103 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.368 6.155 -0.633 1.00 0.00 H new ATOM 0 HE2 PHE A 13 3.448 7.909 -0.601 1.00 0.00 H new ATOM 0 HZ PHE A 13 5.903 8.141 -0.864 1.00 0.00 H new ATOM 243 N LEU A 14 4.800 0.586 1.248 1.00 0.00 N ATOM 244 CA LEU A 14 5.560 -0.230 2.233 1.00 0.00 C ATOM 245 C LEU A 14 6.520 -1.148 1.478 1.00 0.00 C ATOM 246 O LEU A 14 7.471 -1.674 2.025 1.00 0.00 O ATOM 247 CB LEU A 14 4.500 -1.035 2.987 1.00 0.00 C ATOM 248 CG LEU A 14 4.248 -0.390 4.351 1.00 0.00 C ATOM 249 CD1 LEU A 14 5.522 -0.464 5.195 1.00 0.00 C ATOM 250 CD2 LEU A 14 3.852 1.076 4.154 1.00 0.00 C ATOM 0 H LEU A 14 3.799 0.395 1.207 1.00 0.00 H new ATOM 0 HA LEU A 14 6.156 0.370 2.921 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.575 -1.068 2.411 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.833 -2.065 3.115 1.00 0.00 H new ATOM 0 HG LEU A 14 3.444 -0.920 4.861 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.342 -0.004 6.167 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.806 -1.507 5.334 1.00 0.00 H new ATOM 0 HD13 LEU A 14 6.327 0.067 4.686 1.00 0.00 H new ATOM 0 HD21 LEU A 14 3.672 1.538 5.125 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.657 1.605 3.644 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.945 1.130 3.553 1.00 0.00 H new ATOM 262 N HIS A 15 6.278 -1.319 0.211 1.00 0.00 N ATOM 263 CA HIS A 15 7.162 -2.172 -0.621 1.00 0.00 C ATOM 264 C HIS A 15 8.390 -1.373 -1.025 1.00 0.00 C ATOM 265 O HIS A 15 9.495 -1.876 -1.090 1.00 0.00 O ATOM 266 CB HIS A 15 6.320 -2.508 -1.846 1.00 0.00 C ATOM 267 CG HIS A 15 6.687 -3.876 -2.348 1.00 0.00 C ATOM 268 ND1 HIS A 15 7.993 -4.221 -2.649 1.00 0.00 N ATOM 269 CD2 HIS A 15 5.932 -4.994 -2.606 1.00 0.00 C ATOM 270 CE1 HIS A 15 7.988 -5.499 -3.067 1.00 0.00 C ATOM 271 NE2 HIS A 15 6.757 -6.018 -3.060 1.00 0.00 N ATOM 0 H HIS A 15 5.495 -0.898 -0.288 1.00 0.00 H new ATOM 0 HA HIS A 15 7.508 -3.067 -0.104 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.260 -2.475 -1.592 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.484 -1.766 -2.628 1.00 0.00 H new ATOM 0 HD1 HIS A 15 8.810 -3.616 -2.568 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.862 -5.067 -2.476 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.872 -6.040 -3.371 1.00 0.00 H new ATOM 279 N SER A 16 8.187 -0.121 -1.287 1.00 0.00 N ATOM 280 CA SER A 16 9.317 0.764 -1.686 1.00 0.00 C ATOM 281 C SER A 16 10.291 0.922 -0.518 1.00 0.00 C ATOM 282 O SER A 16 11.375 1.452 -0.665 1.00 0.00 O ATOM 283 CB SER A 16 8.667 2.103 -2.041 1.00 0.00 C ATOM 284 OG SER A 16 9.681 3.068 -2.291 1.00 0.00 O ATOM 0 H SER A 16 7.277 0.338 -1.243 1.00 0.00 H new ATOM 0 HA SER A 16 9.888 0.362 -2.523 1.00 0.00 H new ATOM 0 HB2 SER A 16 8.032 1.990 -2.920 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.026 2.436 -1.225 1.00 0.00 H new ATOM 0 HG SER A 16 9.267 3.926 -2.520 1.00 0.00 H new ATOM 290 N ALA A 17 9.917 0.452 0.639 1.00 0.00 N ATOM 291 CA ALA A 17 10.824 0.557 1.816 1.00 0.00 C ATOM 292 C ALA A 17 11.530 -0.778 2.033 1.00 0.00 C ATOM 293 O ALA A 17 12.560 -0.857 2.673 1.00 0.00 O ATOM 294 CB ALA A 17 9.919 0.892 3.001 1.00 0.00 C ATOM 0 H ALA A 17 9.021 -0.001 0.821 1.00 0.00 H new ATOM 0 HA ALA A 17 11.595 1.316 1.683 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.522 0.984 3.904 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.404 1.834 2.811 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.185 0.097 3.134 1.00 0.00 H new ATOM 300 N LYS A 18 10.982 -1.823 1.488 1.00 0.00 N ATOM 301 CA LYS A 18 11.614 -3.165 1.637 1.00 0.00 C ATOM 302 C LYS A 18 12.687 -3.355 0.563 1.00 0.00 C ATOM 303 O LYS A 18 13.404 -4.336 0.549 1.00 0.00 O ATOM 304 CB LYS A 18 10.475 -4.167 1.445 1.00 0.00 C ATOM 305 CG LYS A 18 9.954 -4.610 2.813 1.00 0.00 C ATOM 306 CD LYS A 18 11.083 -5.286 3.592 1.00 0.00 C ATOM 307 CE LYS A 18 10.598 -6.636 4.128 1.00 0.00 C ATOM 308 NZ LYS A 18 11.453 -6.920 5.318 1.00 0.00 N ATOM 0 H LYS A 18 10.120 -1.809 0.943 1.00 0.00 H new ATOM 0 HA LYS A 18 12.101 -3.291 2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.670 -3.713 0.866 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.826 -5.030 0.880 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.579 -3.750 3.368 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.118 -5.299 2.690 1.00 0.00 H new ATOM 0 HD2 LYS A 18 11.949 -5.429 2.946 1.00 0.00 H new ATOM 0 HD3 LYS A 18 11.402 -4.649 4.417 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.544 -6.594 4.403 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.700 -7.417 3.375 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.175 -7.831 5.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.450 -6.962 5.027 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 11.330 -6.165 6.022 1.00 0.00 H new ATOM 322 N LYS A 19 12.801 -2.415 -0.336 1.00 0.00 N ATOM 323 CA LYS A 19 13.824 -2.523 -1.414 1.00 0.00 C ATOM 324 C LYS A 19 14.624 -1.219 -1.511 1.00 0.00 C ATOM 325 O LYS A 19 15.521 -1.088 -2.319 1.00 0.00 O ATOM 326 CB LYS A 19 13.022 -2.751 -2.697 1.00 0.00 C ATOM 327 CG LYS A 19 13.640 -3.900 -3.498 1.00 0.00 C ATOM 328 CD LYS A 19 12.532 -4.667 -4.222 1.00 0.00 C ATOM 329 CE LYS A 19 12.273 -5.996 -3.507 1.00 0.00 C ATOM 330 NZ LYS A 19 13.433 -6.865 -3.859 1.00 0.00 N ATOM 0 H LYS A 19 12.226 -1.573 -0.370 1.00 0.00 H new ATOM 0 HA LYS A 19 14.538 -3.326 -1.229 1.00 0.00 H new ATOM 0 HB2 LYS A 19 11.985 -2.983 -2.452 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.012 -1.841 -3.297 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.359 -3.510 -4.219 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.186 -4.569 -2.833 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.619 -4.071 -4.245 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.820 -4.850 -5.257 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.200 -5.855 -2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.334 -6.442 -3.834 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.094 -7.822 -4.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.925 -6.469 -4.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.090 -6.911 -3.054 1.00 0.00 H new ATOM 344 N PHE A 20 14.303 -0.253 -0.693 1.00 0.00 N ATOM 345 CA PHE A 20 15.044 1.041 -0.740 1.00 0.00 C ATOM 346 C PHE A 20 14.752 1.861 0.518 1.00 0.00 C ATOM 347 O PHE A 20 14.850 3.072 0.510 1.00 0.00 O ATOM 348 CB PHE A 20 14.515 1.758 -1.984 1.00 0.00 C ATOM 349 CG PHE A 20 15.666 2.398 -2.719 1.00 0.00 C ATOM 350 CD1 PHE A 20 16.349 3.475 -2.143 1.00 0.00 C ATOM 351 CD2 PHE A 20 16.054 1.912 -3.973 1.00 0.00 C ATOM 352 CE1 PHE A 20 17.419 4.068 -2.821 1.00 0.00 C ATOM 353 CE2 PHE A 20 17.125 2.506 -4.652 1.00 0.00 C ATOM 354 CZ PHE A 20 17.808 3.583 -4.075 1.00 0.00 C ATOM 0 H PHE A 20 13.561 -0.303 0.005 1.00 0.00 H new ATOM 0 HA PHE A 20 16.124 0.898 -0.783 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.002 1.050 -2.635 1.00 0.00 H new ATOM 0 HB3 PHE A 20 13.785 2.515 -1.698 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.050 3.848 -1.175 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.528 1.080 -4.416 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.945 4.900 -2.377 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.424 2.133 -5.621 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.635 4.040 -4.598 1.00 0.00 H new HETATM 364 N NH2 A 21 14.389 1.246 1.608 1.00 0.00 N TER 367 NH2 A 21