USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 191 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 Set 1.1: A 14 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0145) USER MOD Set 1.2: A 17 ASN : amide:sc= -0.0599 K(o=-0.06,f=-1.7!) USER MOD Single : A 1 ALA N :NH3+ 169:sc=-0.00485 (180deg=-0.14) USER MOD Single : A 2 LYS NZ :NH3+ 147:sc= -0.12 (180deg=-0.173) USER MOD Single : A 3 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0939) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -5.728 7.646 -15.201 1.00 0.00 N ATOM 2 CA ALA A 1 -5.667 8.251 -13.845 1.00 0.00 C ATOM 3 C ALA A 1 -5.976 7.215 -12.769 1.00 0.00 C ATOM 4 O ALA A 1 -6.593 7.529 -11.751 1.00 0.00 O ATOM 5 CB ALA A 1 -6.636 9.419 -13.746 1.00 0.00 C ATOM 0 H1 ALA A 1 -5.700 8.398 -15.918 1.00 0.00 H new ATOM 0 H2 ALA A 1 -4.916 7.010 -15.334 1.00 0.00 H new ATOM 0 H3 ALA A 1 -6.611 7.105 -15.301 1.00 0.00 H new ATOM 0 HA ALA A 1 -4.653 8.617 -13.682 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -6.582 9.853 -12.748 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -6.372 10.175 -14.486 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -7.650 9.067 -13.934 1.00 0.00 H new ATOM 13 N LYS A 2 -5.545 5.980 -13.003 1.00 0.00 N ATOM 14 CA LYS A 2 -5.777 4.897 -12.054 1.00 0.00 C ATOM 15 C LYS A 2 -4.533 4.636 -11.211 1.00 0.00 C ATOM 16 O LYS A 2 -4.044 3.508 -11.138 1.00 0.00 O ATOM 17 CB LYS A 2 -6.185 3.622 -12.795 1.00 0.00 C ATOM 18 CG LYS A 2 -7.003 2.662 -11.946 1.00 0.00 C ATOM 19 CD LYS A 2 -8.491 2.798 -12.229 1.00 0.00 C ATOM 20 CE LYS A 2 -9.177 3.675 -11.194 1.00 0.00 C ATOM 21 NZ LYS A 2 -9.263 3.006 -9.867 1.00 0.00 N ATOM 0 H LYS A 2 -5.033 5.704 -13.841 1.00 0.00 H new ATOM 0 HA LYS A 2 -6.587 5.196 -11.388 1.00 0.00 H new ATOM 0 HB2 LYS A 2 -6.761 3.894 -13.679 1.00 0.00 H new ATOM 0 HB3 LYS A 2 -5.288 3.111 -13.144 1.00 0.00 H new ATOM 0 HG2 LYS A 2 -6.686 1.638 -12.144 1.00 0.00 H new ATOM 0 HG3 LYS A 2 -6.813 2.856 -10.890 1.00 0.00 H new ATOM 0 HD2 LYS A 2 -8.636 3.224 -13.222 1.00 0.00 H new ATOM 0 HD3 LYS A 2 -8.953 1.811 -12.235 1.00 0.00 H new ATOM 0 HE2 LYS A 2 -8.630 4.612 -11.093 1.00 0.00 H new ATOM 0 HE3 LYS A 2 -10.180 3.927 -11.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 -9.192 3.719 -9.113 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 -10.173 2.508 -9.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 -8.485 2.323 -9.772 1.00 0.00 H new ATOM 35 N LYS A 3 -4.025 5.686 -10.574 1.00 0.00 N ATOM 36 CA LYS A 3 -2.838 5.569 -9.734 1.00 0.00 C ATOM 37 C LYS A 3 -3.211 5.384 -8.277 1.00 0.00 C ATOM 38 O LYS A 3 -2.529 5.880 -7.380 1.00 0.00 O ATOM 39 CB LYS A 3 -1.937 6.793 -9.898 1.00 0.00 C ATOM 40 CG LYS A 3 -0.457 6.481 -9.743 1.00 0.00 C ATOM 41 CD LYS A 3 0.283 7.617 -9.056 1.00 0.00 C ATOM 42 CE LYS A 3 0.724 8.678 -10.052 1.00 0.00 C ATOM 43 NZ LYS A 3 -0.367 9.644 -10.356 1.00 0.00 N ATOM 0 H LYS A 3 -4.416 6.627 -10.623 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.290 4.685 -10.059 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.107 7.230 -10.882 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.221 7.545 -9.162 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.336 5.565 -9.165 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.018 6.300 -10.724 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.362 8.069 -8.303 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.155 7.222 -8.534 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.584 9.216 -9.652 1.00 0.00 H new ATOM 0 HE3 LYS A 3 1.050 8.197 -10.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 0.011 10.425 -10.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -1.122 9.161 -10.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.753 10.022 -9.468 1.00 0.00 H new ATOM 57 N VAL A 4 -4.259 4.605 -8.044 1.00 0.00 N ATOM 58 CA VAL A 4 -4.668 4.289 -6.685 1.00 0.00 C ATOM 59 C VAL A 4 -3.577 3.432 -6.056 1.00 0.00 C ATOM 60 O VAL A 4 -3.540 3.213 -4.846 1.00 0.00 O ATOM 61 CB VAL A 4 -6.009 3.532 -6.646 1.00 0.00 C ATOM 62 CG1 VAL A 4 -6.452 3.302 -5.210 1.00 0.00 C ATOM 63 CG2 VAL A 4 -7.072 4.291 -7.426 1.00 0.00 C ATOM 0 H VAL A 4 -4.836 4.184 -8.772 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.809 5.219 -6.133 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.870 2.559 -7.117 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -7.401 2.766 -5.203 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.699 2.713 -4.687 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -6.574 4.262 -4.709 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -8.013 3.742 -7.388 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -7.210 5.279 -6.986 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -6.756 4.397 -8.464 1.00 0.00 H new ATOM 73 N PHE A 5 -2.675 2.973 -6.927 1.00 0.00 N ATOM 74 CA PHE A 5 -1.536 2.157 -6.556 1.00 0.00 C ATOM 75 C PHE A 5 -0.842 2.691 -5.314 1.00 0.00 C ATOM 76 O PHE A 5 -0.234 1.941 -4.550 1.00 0.00 O ATOM 77 CB PHE A 5 -0.567 2.122 -7.740 1.00 0.00 C ATOM 78 CG PHE A 5 0.589 1.182 -7.556 1.00 0.00 C ATOM 79 CD1 PHE A 5 0.381 -0.114 -7.111 1.00 0.00 C ATOM 80 CD2 PHE A 5 1.884 1.594 -7.827 1.00 0.00 C ATOM 81 CE1 PHE A 5 1.444 -0.981 -6.940 1.00 0.00 C ATOM 82 CE2 PHE A 5 2.950 0.731 -7.658 1.00 0.00 C ATOM 83 CZ PHE A 5 2.730 -0.558 -7.214 1.00 0.00 C ATOM 0 H PHE A 5 -2.725 3.167 -7.927 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.879 1.151 -6.316 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -1.116 1.835 -8.637 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -0.181 3.127 -7.910 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.622 -0.450 -6.895 1.00 0.00 H new ATOM 0 HD2 PHE A 5 2.062 2.601 -8.174 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.269 -1.988 -6.592 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.954 1.064 -7.873 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.562 -1.234 -7.081 1.00 0.00 H new ATOM 93 N LYS A 6 -0.950 3.987 -5.121 1.00 0.00 N ATOM 94 CA LYS A 6 -0.350 4.645 -3.969 1.00 0.00 C ATOM 95 C LYS A 6 -1.039 4.191 -2.691 1.00 0.00 C ATOM 96 O LYS A 6 -0.385 3.916 -1.685 1.00 0.00 O ATOM 97 CB LYS A 6 -0.440 6.166 -4.111 1.00 0.00 C ATOM 98 CG LYS A 6 0.860 6.884 -3.784 1.00 0.00 C ATOM 99 CD LYS A 6 1.623 7.259 -5.045 1.00 0.00 C ATOM 100 CE LYS A 6 3.109 6.971 -4.903 1.00 0.00 C ATOM 101 NZ LYS A 6 3.801 6.958 -6.222 1.00 0.00 N ATOM 0 H LYS A 6 -1.451 4.615 -5.750 1.00 0.00 H new ATOM 0 HA LYS A 6 0.703 4.367 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.734 6.411 -5.132 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.226 6.538 -3.455 1.00 0.00 H new ATOM 0 HG2 LYS A 6 0.645 7.783 -3.207 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.482 6.245 -3.158 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.223 6.703 -5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 6 1.475 8.317 -5.260 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.565 7.725 -4.261 1.00 0.00 H new ATOM 0 HE3 LYS A 6 3.247 6.008 -4.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 4.812 6.758 -6.082 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.383 6.222 -6.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 3.692 7.885 -6.681 1.00 0.00 H new ATOM 115 N ARG A 7 -2.364 4.095 -2.743 1.00 0.00 N ATOM 116 CA ARG A 7 -3.135 3.652 -1.590 1.00 0.00 C ATOM 117 C ARG A 7 -2.721 2.240 -1.201 1.00 0.00 C ATOM 118 O ARG A 7 -2.730 1.880 -0.023 1.00 0.00 O ATOM 119 CB ARG A 7 -4.633 3.693 -1.896 1.00 0.00 C ATOM 120 CG ARG A 7 -5.256 5.067 -1.702 1.00 0.00 C ATOM 121 CD ARG A 7 -6.497 5.005 -0.823 1.00 0.00 C ATOM 122 NE ARG A 7 -7.651 5.633 -1.461 1.00 0.00 N ATOM 123 CZ ARG A 7 -8.909 5.449 -1.064 1.00 0.00 C ATOM 124 NH1 ARG A 7 -9.177 4.658 -0.032 1.00 0.00 N ATOM 125 NH2 ARG A 7 -9.900 6.057 -1.700 1.00 0.00 N ATOM 0 H ARG A 7 -2.922 4.317 -3.567 1.00 0.00 H new ATOM 0 HA ARG A 7 -2.934 4.326 -0.758 1.00 0.00 H new ATOM 0 HB2 ARG A 7 -4.794 3.372 -2.925 1.00 0.00 H new ATOM 0 HB3 ARG A 7 -5.146 2.977 -1.255 1.00 0.00 H new ATOM 0 HG2 ARG A 7 -4.524 5.738 -1.251 1.00 0.00 H new ATOM 0 HG3 ARG A 7 -5.519 5.488 -2.673 1.00 0.00 H new ATOM 0 HD2 ARG A 7 -6.729 3.964 -0.597 1.00 0.00 H new ATOM 0 HD3 ARG A 7 -6.294 5.500 0.127 1.00 0.00 H new ATOM 0 HE ARG A 7 -7.484 6.248 -2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 7 -8.418 4.188 0.461 1.00 0.00 H new ATOM 0 HH12 ARG A 7 -10.142 4.520 0.268 1.00 0.00 H new ATOM 0 HH21 ARG A 7 -9.699 6.666 -2.493 1.00 0.00 H new ATOM 0 HH22 ARG A 7 -10.863 5.916 -1.396 1.00 0.00 H new ATOM 139 N LEU A 8 -2.343 1.446 -2.200 1.00 0.00 N ATOM 140 CA LEU A 8 -1.910 0.078 -1.961 1.00 0.00 C ATOM 141 C LEU A 8 -0.658 0.070 -1.094 1.00 0.00 C ATOM 142 O LEU A 8 -0.459 -0.831 -0.279 1.00 0.00 O ATOM 143 CB LEU A 8 -1.639 -0.638 -3.286 1.00 0.00 C ATOM 144 CG LEU A 8 -2.794 -1.495 -3.806 1.00 0.00 C ATOM 145 CD1 LEU A 8 -2.485 -2.017 -5.201 1.00 0.00 C ATOM 146 CD2 LEU A 8 -3.071 -2.648 -2.853 1.00 0.00 C ATOM 0 H LEU A 8 -2.329 1.729 -3.180 1.00 0.00 H new ATOM 0 HA LEU A 8 -2.706 -0.452 -1.438 1.00 0.00 H new ATOM 0 HB2 LEU A 8 -1.392 0.108 -4.041 1.00 0.00 H new ATOM 0 HB3 LEU A 8 -0.761 -1.273 -3.166 1.00 0.00 H new ATOM 0 HG LEU A 8 -3.687 -0.873 -3.863 1.00 0.00 H new ATOM 0 HD11 LEU A 8 -3.318 -2.625 -5.555 1.00 0.00 H new ATOM 0 HD12 LEU A 8 -2.335 -1.177 -5.879 1.00 0.00 H new ATOM 0 HD13 LEU A 8 -1.580 -2.624 -5.170 1.00 0.00 H new ATOM 0 HD21 LEU A 8 -3.896 -3.248 -3.238 1.00 0.00 H new ATOM 0 HD22 LEU A 8 -2.180 -3.270 -2.765 1.00 0.00 H new ATOM 0 HD23 LEU A 8 -3.336 -2.254 -1.872 1.00 0.00 H new ATOM 158 N GLU A 9 0.180 1.089 -1.268 1.00 0.00 N ATOM 159 CA GLU A 9 1.406 1.203 -0.490 1.00 0.00 C ATOM 160 C GLU A 9 1.079 1.341 0.990 1.00 0.00 C ATOM 161 O GLU A 9 1.791 0.814 1.846 1.00 0.00 O ATOM 162 CB GLU A 9 2.230 2.403 -0.962 1.00 0.00 C ATOM 163 CG GLU A 9 3.731 2.191 -0.849 1.00 0.00 C ATOM 164 CD GLU A 9 4.480 3.474 -0.546 1.00 0.00 C ATOM 165 OE1 GLU A 9 4.394 4.418 -1.360 1.00 0.00 O ATOM 166 OE2 GLU A 9 5.153 3.534 0.504 1.00 0.00 O ATOM 0 H GLU A 9 0.032 1.843 -1.938 1.00 0.00 H new ATOM 0 HA GLU A 9 1.995 0.298 -0.638 1.00 0.00 H new ATOM 0 HB2 GLU A 9 1.979 2.620 -2.000 1.00 0.00 H new ATOM 0 HB3 GLU A 9 1.950 3.279 -0.377 1.00 0.00 H new ATOM 0 HG2 GLU A 9 3.933 1.463 -0.064 1.00 0.00 H new ATOM 0 HG3 GLU A 9 4.106 1.767 -1.781 1.00 0.00 H new ATOM 173 N LYS A 10 -0.011 2.041 1.286 1.00 0.00 N ATOM 174 CA LYS A 10 -0.439 2.232 2.664 1.00 0.00 C ATOM 175 C LYS A 10 -0.838 0.896 3.275 1.00 0.00 C ATOM 176 O LYS A 10 -0.412 0.554 4.377 1.00 0.00 O ATOM 177 CB LYS A 10 -1.607 3.219 2.733 1.00 0.00 C ATOM 178 CG LYS A 10 -1.381 4.361 3.711 1.00 0.00 C ATOM 179 CD LYS A 10 -0.430 5.404 3.142 1.00 0.00 C ATOM 180 CE LYS A 10 -0.943 6.816 3.377 1.00 0.00 C ATOM 181 NZ LYS A 10 0.126 7.717 3.890 1.00 0.00 N ATOM 0 H LYS A 10 -0.612 2.484 0.591 1.00 0.00 H new ATOM 0 HA LYS A 10 0.393 2.646 3.233 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -1.782 3.632 1.740 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -2.511 2.680 3.019 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -2.335 4.830 3.951 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.976 3.968 4.643 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.552 5.292 3.602 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.302 5.236 2.073 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -1.340 7.218 2.445 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -1.768 6.789 4.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.264 8.670 4.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.488 7.348 4.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.902 7.764 3.199 1.00 0.00 H new ATOM 195 N LEU A 11 -1.645 0.135 2.542 1.00 0.00 N ATOM 196 CA LEU A 11 -2.079 -1.173 3.012 1.00 0.00 C ATOM 197 C LEU A 11 -0.900 -2.134 3.059 1.00 0.00 C ATOM 198 O LEU A 11 -0.941 -3.154 3.746 1.00 0.00 O ATOM 199 CB LEU A 11 -3.185 -1.730 2.113 1.00 0.00 C ATOM 200 CG LEU A 11 -4.204 -2.626 2.821 1.00 0.00 C ATOM 201 CD1 LEU A 11 -5.602 -2.386 2.270 1.00 0.00 C ATOM 202 CD2 LEU A 11 -3.817 -4.090 2.676 1.00 0.00 C ATOM 0 H LEU A 11 -2.009 0.400 1.627 1.00 0.00 H new ATOM 0 HA LEU A 11 -2.480 -1.062 4.019 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -3.715 -0.895 1.654 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -2.724 -2.298 1.305 1.00 0.00 H new ATOM 0 HG LEU A 11 -4.206 -2.373 3.881 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.312 -3.032 2.786 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -5.880 -1.344 2.425 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.616 -2.610 1.203 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -4.552 -4.713 3.185 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -3.786 -4.355 1.619 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -2.835 -4.252 3.119 1.00 0.00 H new ATOM 214 N PHE A 12 0.158 -1.785 2.339 1.00 0.00 N ATOM 215 CA PHE A 12 1.363 -2.598 2.311 1.00 0.00 C ATOM 216 C PHE A 12 2.166 -2.372 3.585 1.00 0.00 C ATOM 217 O PHE A 12 2.839 -3.277 4.078 1.00 0.00 O ATOM 218 CB PHE A 12 2.211 -2.259 1.083 1.00 0.00 C ATOM 219 CG PHE A 12 2.758 -3.469 0.380 1.00 0.00 C ATOM 220 CD1 PHE A 12 2.035 -4.085 -0.629 1.00 0.00 C ATOM 221 CD2 PHE A 12 3.994 -3.989 0.728 1.00 0.00 C ATOM 222 CE1 PHE A 12 2.536 -5.198 -1.278 1.00 0.00 C ATOM 223 CE2 PHE A 12 4.499 -5.102 0.083 1.00 0.00 C ATOM 224 CZ PHE A 12 3.769 -5.707 -0.922 1.00 0.00 C ATOM 0 H PHE A 12 0.204 -0.942 1.766 1.00 0.00 H new ATOM 0 HA PHE A 12 1.077 -3.648 2.251 1.00 0.00 H new ATOM 0 HB2 PHE A 12 1.607 -1.683 0.382 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.040 -1.620 1.389 1.00 0.00 H new ATOM 0 HD1 PHE A 12 1.070 -3.691 -0.911 1.00 0.00 H new ATOM 0 HD2 PHE A 12 4.569 -3.519 1.512 1.00 0.00 H new ATOM 0 HE1 PHE A 12 1.963 -5.669 -2.063 1.00 0.00 H new ATOM 0 HE2 PHE A 12 5.463 -5.499 0.364 1.00 0.00 H new ATOM 0 HZ PHE A 12 4.162 -6.576 -1.428 1.00 0.00 H new ATOM 234 N SER A 13 2.076 -1.157 4.123 1.00 0.00 N ATOM 235 CA SER A 13 2.780 -0.816 5.349 1.00 0.00 C ATOM 236 C SER A 13 2.207 -1.605 6.519 1.00 0.00 C ATOM 237 O SER A 13 2.927 -1.965 7.451 1.00 0.00 O ATOM 238 CB SER A 13 2.677 0.685 5.626 1.00 0.00 C ATOM 239 OG SER A 13 3.617 1.412 4.854 1.00 0.00 O ATOM 0 H SER A 13 1.523 -0.397 3.727 1.00 0.00 H new ATOM 0 HA SER A 13 3.832 -1.075 5.229 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.669 1.032 5.398 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.848 0.875 6.686 1.00 0.00 H new ATOM 0 HG SER A 13 3.530 2.369 5.048 1.00 0.00 H new ATOM 245 N LYS A 14 0.906 -1.881 6.459 1.00 0.00 N ATOM 246 CA LYS A 14 0.243 -2.640 7.511 1.00 0.00 C ATOM 247 C LYS A 14 0.765 -4.070 7.540 1.00 0.00 C ATOM 248 O LYS A 14 0.875 -4.680 8.604 1.00 0.00 O ATOM 249 CB LYS A 14 -1.272 -2.637 7.299 1.00 0.00 C ATOM 250 CG LYS A 14 -2.058 -3.072 8.526 1.00 0.00 C ATOM 251 CD LYS A 14 -2.927 -1.946 9.064 1.00 0.00 C ATOM 252 CE LYS A 14 -2.913 -1.908 10.584 1.00 0.00 C ATOM 253 NZ LYS A 14 -1.625 -1.382 11.115 1.00 0.00 N ATOM 0 H LYS A 14 0.294 -1.591 5.696 1.00 0.00 H new ATOM 0 HA LYS A 14 0.462 -2.167 8.468 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.588 -1.634 7.011 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.516 -3.299 6.468 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.685 -3.927 8.273 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.368 -3.402 9.302 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.573 -0.993 8.672 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.950 -2.075 8.712 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.734 -1.285 10.939 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.083 -2.912 10.974 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.719 -1.197 12.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -0.873 -2.083 10.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -1.382 -0.498 10.623 1.00 0.00 H new ATOM 267 N ILE A 15 1.098 -4.595 6.366 1.00 0.00 N ATOM 268 CA ILE A 15 1.622 -5.949 6.263 1.00 0.00 C ATOM 269 C ILE A 15 2.991 -6.039 6.924 1.00 0.00 C ATOM 270 O ILE A 15 3.352 -7.071 7.490 1.00 0.00 O ATOM 271 CB ILE A 15 1.736 -6.404 4.794 1.00 0.00 C ATOM 272 CG1 ILE A 15 0.410 -6.182 4.064 1.00 0.00 C ATOM 273 CG2 ILE A 15 2.148 -7.868 4.722 1.00 0.00 C ATOM 274 CD1 ILE A 15 0.454 -6.568 2.601 1.00 0.00 C ATOM 0 H ILE A 15 1.014 -4.104 5.476 1.00 0.00 H new ATOM 0 HA ILE A 15 0.921 -6.608 6.775 1.00 0.00 H new ATOM 0 HB ILE A 15 2.504 -5.806 4.303 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.370 -6.759 4.561 1.00 0.00 H new ATOM 0 HG13 ILE A 15 0.131 -5.132 4.146 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.224 -8.174 3.679 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.114 -7.999 5.210 1.00 0.00 H new ATOM 0 HG23 ILE A 15 1.401 -8.481 5.226 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.520 -6.384 2.147 1.00 0.00 H new ATOM 0 HD12 ILE A 15 1.211 -5.973 2.090 1.00 0.00 H new ATOM 0 HD13 ILE A 15 0.702 -7.625 2.511 1.00 0.00 H new ATOM 286 N TRP A 16 3.744 -4.945 6.859 1.00 0.00 N ATOM 287 CA TRP A 16 5.068 -4.898 7.464 1.00 0.00 C ATOM 288 C TRP A 16 4.963 -4.803 8.981 1.00 0.00 C ATOM 289 O TRP A 16 5.921 -5.081 9.701 1.00 0.00 O ATOM 290 CB TRP A 16 5.868 -3.715 6.911 1.00 0.00 C ATOM 291 CG TRP A 16 7.045 -4.129 6.082 1.00 0.00 C ATOM 292 CD1 TRP A 16 7.321 -3.747 4.801 1.00 0.00 C ATOM 293 CD2 TRP A 16 8.106 -5.006 6.477 1.00 0.00 C ATOM 294 NE1 TRP A 16 8.488 -4.332 4.375 1.00 0.00 N ATOM 295 CE2 TRP A 16 8.989 -5.110 5.386 1.00 0.00 C ATOM 296 CE3 TRP A 16 8.395 -5.714 7.647 1.00 0.00 C ATOM 297 CZ2 TRP A 16 10.140 -5.893 5.431 1.00 0.00 C ATOM 298 CZ3 TRP A 16 9.538 -6.490 7.691 1.00 0.00 C ATOM 299 CH2 TRP A 16 10.399 -6.574 6.589 1.00 0.00 C ATOM 0 H TRP A 16 3.460 -4.082 6.395 1.00 0.00 H new ATOM 0 HA TRP A 16 5.592 -5.820 7.212 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.209 -3.091 6.307 1.00 0.00 H new ATOM 0 HB3 TRP A 16 6.216 -3.101 7.742 1.00 0.00 H new ATOM 0 HD1 TRP A 16 6.710 -3.082 4.209 1.00 0.00 H new ATOM 0 HE1 TRP A 16 8.913 -4.208 3.456 1.00 0.00 H new ATOM 0 HE3 TRP A 16 7.737 -5.656 8.501 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 10.804 -5.960 4.582 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 9.771 -7.041 8.590 1.00 0.00 H new ATOM 0 HH2 TRP A 16 11.285 -7.188 6.655 1.00 0.00 H new ATOM 310 N ASN A 17 3.786 -4.418 9.458 1.00 0.00 N ATOM 311 CA ASN A 17 3.542 -4.296 10.888 1.00 0.00 C ATOM 312 C ASN A 17 3.195 -5.656 11.484 1.00 0.00 C ATOM 313 O ASN A 17 3.517 -5.941 12.637 1.00 0.00 O ATOM 314 CB ASN A 17 2.408 -3.304 11.153 1.00 0.00 C ATOM 315 CG ASN A 17 2.857 -1.863 11.015 1.00 0.00 C ATOM 316 OD1 ASN A 17 4.049 -1.562 11.081 1.00 0.00 O ATOM 317 ND2 ASN A 17 1.901 -0.961 10.823 1.00 0.00 N ATOM 0 H ASN A 17 2.984 -4.184 8.873 1.00 0.00 H new ATOM 0 HA ASN A 17 4.451 -3.925 11.362 1.00 0.00 H new ATOM 0 HB2 ASN A 17 1.591 -3.495 10.457 1.00 0.00 H new ATOM 0 HB3 ASN A 17 2.015 -3.465 12.157 1.00 0.00 H new ATOM 0 HD21 ASN A 17 2.143 0.025 10.724 1.00 0.00 H new ATOM 0 HD22 ASN A 17 0.925 -1.254 10.775 1.00 0.00 H new ATOM 324 N ASP A 18 2.539 -6.493 10.685 1.00 0.00 N ATOM 325 CA ASP A 18 2.151 -7.826 11.127 1.00 0.00 C ATOM 326 C ASP A 18 3.293 -8.817 10.927 1.00 0.00 C ATOM 327 O ASP A 18 3.413 -9.797 11.662 1.00 0.00 O ATOM 328 CB ASP A 18 0.911 -8.298 10.365 1.00 0.00 C ATOM 329 CG ASP A 18 -0.363 -7.663 10.885 1.00 0.00 C ATOM 330 OD1 ASP A 18 -0.608 -7.738 12.107 1.00 0.00 O ATOM 331 OD2 ASP A 18 -1.117 -7.090 10.070 1.00 0.00 O ATOM 0 H ASP A 18 2.266 -6.270 9.728 1.00 0.00 H new ATOM 0 HA ASP A 18 1.918 -7.777 12.191 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.026 -8.062 9.307 1.00 0.00 H new ATOM 0 HB3 ASP A 18 0.831 -9.382 10.442 1.00 0.00 H new ATOM 336 N LYS A 19 4.131 -8.555 9.927 1.00 0.00 N ATOM 337 CA LYS A 19 5.264 -9.426 9.633 1.00 0.00 C ATOM 338 C LYS A 19 6.351 -9.282 10.694 1.00 0.00 C ATOM 339 O LYS A 19 7.000 -10.257 11.070 1.00 0.00 O ATOM 340 CB LYS A 19 5.834 -9.103 8.249 1.00 0.00 C ATOM 341 CG LYS A 19 5.460 -10.121 7.185 1.00 0.00 C ATOM 342 CD LYS A 19 6.449 -11.274 7.145 1.00 0.00 C ATOM 343 CE LYS A 19 6.622 -11.811 5.733 1.00 0.00 C ATOM 344 NZ LYS A 19 7.659 -12.878 5.668 1.00 0.00 N ATOM 0 H LYS A 19 4.047 -7.748 9.308 1.00 0.00 H new ATOM 0 HA LYS A 19 4.912 -10.457 9.641 1.00 0.00 H new ATOM 0 HB2 LYS A 19 5.480 -8.120 7.940 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.920 -9.044 8.317 1.00 0.00 H new ATOM 0 HG2 LYS A 19 4.459 -10.505 7.383 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.427 -9.635 6.210 1.00 0.00 H new ATOM 0 HD2 LYS A 19 7.413 -10.941 7.529 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.104 -12.074 7.800 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.671 -12.207 5.376 1.00 0.00 H new ATOM 0 HE3 LYS A 19 6.898 -10.995 5.065 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 7.747 -13.218 4.689 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.572 -12.494 5.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.383 -13.668 6.285 1.00 0.00 H new HETATM 358 N NH2 A 20 6.546 -8.060 11.176 1.00 0.00 N TER 361 NH2 A 20