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+ 155:sc= 0 (180deg=-0.656) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.205 X(o=-0.2,f=-0.019) USER MOD Single : A 16 SER OG : rot -42:sc= 0.872 USER MOD Single : A 18 LYS NZ :NH3+ -156:sc= -0.0788 (180deg=-1.12) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -12.765 7.030 -0.316 1.00 0.00 N ATOM 2 CA LYS A 1 -11.515 7.168 -1.118 1.00 0.00 C ATOM 3 C LYS A 1 -11.255 5.883 -1.910 1.00 0.00 C ATOM 4 O LYS A 1 -10.290 5.184 -1.675 1.00 0.00 O ATOM 5 CB LYS A 1 -10.408 7.397 -0.088 1.00 0.00 C ATOM 6 CG LYS A 1 -9.989 8.869 -0.096 1.00 0.00 C ATOM 7 CD LYS A 1 -8.770 9.053 0.811 1.00 0.00 C ATOM 8 CE LYS A 1 -9.227 9.147 2.269 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.589 10.389 2.790 1.00 0.00 N ATOM 0 H1 LYS A 1 -12.933 7.906 0.218 1.00 0.00 H new ATOM 0 H2 LYS A 1 -13.568 6.853 -0.953 1.00 0.00 H new ATOM 0 H3 LYS A 1 -12.666 6.235 0.347 1.00 0.00 H new ATOM 0 HA LYS A 1 -11.573 7.982 -1.841 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -10.758 7.114 0.905 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -9.550 6.764 -0.316 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -9.752 9.186 -1.112 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -10.812 9.495 0.250 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.082 8.216 0.688 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -8.227 9.956 0.530 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -10.313 9.201 2.340 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -8.913 8.272 2.839 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -8.854 10.524 3.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -7.555 10.306 2.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -8.912 11.205 2.232 1.00 0.00 H new ATOM 25 N LEU A 2 -12.113 5.567 -2.844 1.00 0.00 N ATOM 26 CA LEU A 2 -11.924 4.324 -3.650 1.00 0.00 C ATOM 27 C LEU A 2 -11.919 3.097 -2.734 1.00 0.00 C ATOM 28 O LEU A 2 -11.222 3.055 -1.741 1.00 0.00 O ATOM 29 CB LEU A 2 -10.566 4.489 -4.335 1.00 0.00 C ATOM 30 CG LEU A 2 -10.339 3.327 -5.304 1.00 0.00 C ATOM 31 CD1 LEU A 2 -10.152 3.870 -6.722 1.00 0.00 C ATOM 32 CD2 LEU A 2 -9.087 2.552 -4.884 1.00 0.00 C ATOM 0 H LEU A 2 -12.938 6.117 -3.084 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.726 4.178 -4.374 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -10.530 5.437 -4.872 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -9.771 4.515 -3.589 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.203 2.663 -5.283 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.990 3.041 -7.411 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -11.043 4.422 -7.021 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -9.289 4.535 -6.746 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -8.924 1.724 -5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.224 3.217 -4.905 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -9.221 2.163 -3.875 1.00 0.00 H new ATOM 44 N LYS A 3 -12.693 2.098 -3.060 1.00 0.00 N ATOM 45 CA LYS A 3 -12.729 0.876 -2.207 1.00 0.00 C ATOM 46 C LYS A 3 -12.062 -0.293 -2.932 1.00 0.00 C ATOM 47 O LYS A 3 -12.643 -1.347 -3.100 1.00 0.00 O ATOM 48 CB LYS A 3 -14.214 0.593 -1.975 1.00 0.00 C ATOM 49 CG LYS A 3 -14.878 1.829 -1.364 1.00 0.00 C ATOM 50 CD LYS A 3 -16.265 1.459 -0.838 1.00 0.00 C ATOM 51 CE LYS A 3 -16.540 2.229 0.456 1.00 0.00 C ATOM 52 NZ LYS A 3 -17.827 2.940 0.214 1.00 0.00 N ATOM 0 H LYS A 3 -13.301 2.075 -3.879 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.193 1.012 -1.268 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -14.698 0.335 -2.917 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.333 -0.263 -1.311 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.263 2.221 -0.554 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.960 2.617 -2.112 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -17.024 1.696 -1.584 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -16.322 0.386 -0.655 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.616 1.554 1.309 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.736 2.931 0.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -18.083 3.491 1.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -17.722 3.580 -0.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -18.575 2.246 0.014 1.00 0.00 H new ATOM 66 N LEU A 4 -10.843 -0.114 -3.358 1.00 0.00 N ATOM 67 CA LEU A 4 -10.130 -1.213 -4.067 1.00 0.00 C ATOM 68 C LEU A 4 -8.788 -1.482 -3.392 1.00 0.00 C ATOM 69 O LEU A 4 -7.977 -2.245 -3.880 1.00 0.00 O ATOM 70 CB LEU A 4 -9.927 -0.705 -5.493 1.00 0.00 C ATOM 71 CG LEU A 4 -10.277 -1.815 -6.487 1.00 0.00 C ATOM 72 CD1 LEU A 4 -11.764 -1.743 -6.835 1.00 0.00 C ATOM 73 CD2 LEU A 4 -9.449 -1.635 -7.761 1.00 0.00 C ATOM 0 H LEU A 4 -10.309 0.748 -3.246 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.689 -2.149 -4.051 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.554 0.168 -5.672 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -8.893 -0.389 -5.634 1.00 0.00 H new ATOM 0 HG LEU A 4 -10.056 -2.784 -6.040 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -12.011 -2.534 -7.543 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -12.356 -1.869 -5.929 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -11.987 -0.774 -7.282 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.697 -2.425 -8.470 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -9.671 -0.665 -8.205 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -8.388 -1.687 -7.516 1.00 0.00 H new ATOM 85 N PHE A 5 -8.550 -0.872 -2.264 1.00 0.00 N ATOM 86 CA PHE A 5 -7.264 -1.112 -1.556 1.00 0.00 C ATOM 87 C PHE A 5 -7.197 -2.572 -1.123 1.00 0.00 C ATOM 88 O PHE A 5 -6.140 -3.129 -0.907 1.00 0.00 O ATOM 89 CB PHE A 5 -7.300 -0.196 -0.332 1.00 0.00 C ATOM 90 CG PHE A 5 -6.266 0.895 -0.478 1.00 0.00 C ATOM 91 CD1 PHE A 5 -4.917 0.625 -0.211 1.00 0.00 C ATOM 92 CD2 PHE A 5 -6.656 2.177 -0.880 1.00 0.00 C ATOM 93 CE1 PHE A 5 -3.961 1.639 -0.344 1.00 0.00 C ATOM 94 CE2 PHE A 5 -5.701 3.191 -1.014 1.00 0.00 C ATOM 95 CZ PHE A 5 -4.353 2.922 -0.747 1.00 0.00 C ATOM 0 H PHE A 5 -9.187 -0.221 -1.805 1.00 0.00 H new ATOM 0 HA PHE A 5 -6.395 -0.909 -2.182 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -8.292 0.243 -0.224 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -7.107 -0.774 0.572 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -4.615 -0.365 0.097 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.695 2.384 -1.087 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -2.922 1.432 -0.136 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -6.003 4.181 -1.323 1.00 0.00 H new ATOM 0 HZ PHE A 5 -3.615 3.704 -0.852 1.00 0.00 H new ATOM 105 N LYS A 6 -8.333 -3.185 -0.989 1.00 0.00 N ATOM 106 CA LYS A 6 -8.377 -4.612 -0.561 1.00 0.00 C ATOM 107 C LYS A 6 -8.254 -5.558 -1.756 1.00 0.00 C ATOM 108 O LYS A 6 -8.243 -6.763 -1.600 1.00 0.00 O ATOM 109 CB LYS A 6 -9.737 -4.779 0.111 1.00 0.00 C ATOM 110 CG LYS A 6 -9.548 -4.875 1.625 1.00 0.00 C ATOM 111 CD LYS A 6 -9.915 -6.283 2.100 1.00 0.00 C ATOM 112 CE LYS A 6 -9.253 -6.554 3.453 1.00 0.00 C ATOM 113 NZ LYS A 6 -9.642 -7.949 3.801 1.00 0.00 N ATOM 0 H LYS A 6 -9.244 -2.758 -1.158 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.549 -4.855 0.105 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -10.382 -3.935 -0.133 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -10.232 -5.676 -0.262 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.514 -4.650 1.888 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.173 -4.136 2.127 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.997 -6.378 2.187 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.588 -7.022 1.369 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -8.170 -6.451 3.390 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -9.597 -5.848 4.209 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.225 -8.207 4.718 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.678 -8.016 3.861 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.295 -8.599 3.067 1.00 0.00 H new ATOM 127 N LYS A 7 -8.182 -5.035 -2.947 1.00 0.00 N ATOM 128 CA LYS A 7 -8.082 -5.934 -4.133 1.00 0.00 C ATOM 129 C LYS A 7 -6.649 -6.420 -4.344 1.00 0.00 C ATOM 130 O LYS A 7 -6.420 -7.506 -4.838 1.00 0.00 O ATOM 131 CB LYS A 7 -8.550 -5.099 -5.322 1.00 0.00 C ATOM 132 CG LYS A 7 -9.229 -6.018 -6.337 1.00 0.00 C ATOM 133 CD LYS A 7 -8.999 -5.481 -7.750 1.00 0.00 C ATOM 134 CE LYS A 7 -9.026 -6.644 -8.743 1.00 0.00 C ATOM 135 NZ LYS A 7 -10.370 -7.263 -8.569 1.00 0.00 N ATOM 0 H LYS A 7 -8.188 -4.036 -3.152 1.00 0.00 H new ATOM 0 HA LYS A 7 -8.690 -6.829 -4.002 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -9.244 -4.326 -4.990 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.703 -4.590 -5.782 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.830 -7.029 -6.252 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -10.297 -6.079 -6.130 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.769 -4.753 -8.004 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -8.041 -4.964 -7.804 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -8.881 -6.295 -9.765 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -8.231 -7.360 -8.535 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.641 -7.756 -9.444 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -10.340 -7.943 -7.783 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.069 -6.522 -8.359 1.00 0.00 H new ATOM 149 N ILE A 8 -5.687 -5.637 -3.975 1.00 0.00 N ATOM 150 CA ILE A 8 -4.272 -6.071 -4.158 1.00 0.00 C ATOM 151 C ILE A 8 -3.642 -6.393 -2.804 1.00 0.00 C ATOM 152 O ILE A 8 -2.773 -7.234 -2.689 1.00 0.00 O ATOM 153 CB ILE A 8 -3.572 -4.890 -4.832 1.00 0.00 C ATOM 154 CG1 ILE A 8 -4.448 -4.372 -5.980 1.00 0.00 C ATOM 155 CG2 ILE A 8 -2.220 -5.354 -5.382 1.00 0.00 C ATOM 156 CD1 ILE A 8 -3.671 -3.344 -6.807 1.00 0.00 C ATOM 0 H ILE A 8 -5.811 -4.716 -3.555 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.188 -6.975 -4.761 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.414 -4.090 -4.109 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.759 -5.202 -6.615 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.355 -3.919 -5.581 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -1.716 -4.516 -5.864 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.603 -5.727 -4.564 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.377 -6.150 -6.110 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.300 -2.981 -7.620 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.383 -2.508 -6.170 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -2.777 -3.810 -7.220 1.00 0.00 H new ATOM 168 N GLY A 9 -4.088 -5.732 -1.782 1.00 0.00 N ATOM 169 CA GLY A 9 -3.544 -5.987 -0.420 1.00 0.00 C ATOM 170 C GLY A 9 -2.425 -5.000 -0.123 1.00 0.00 C ATOM 171 O GLY A 9 -2.461 -4.262 0.841 1.00 0.00 O ATOM 0 H GLY A 9 -4.814 -5.017 -1.828 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -4.336 -5.889 0.323 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.169 -7.008 -0.353 1.00 0.00 H new ATOM 175 N ILE A 10 -1.434 -4.991 -0.949 1.00 0.00 N ATOM 176 CA ILE A 10 -0.287 -4.066 -0.743 1.00 0.00 C ATOM 177 C ILE A 10 0.149 -3.477 -2.086 1.00 0.00 C ATOM 178 O ILE A 10 1.285 -3.606 -2.495 1.00 0.00 O ATOM 179 CB ILE A 10 0.815 -4.943 -0.151 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.228 -5.837 0.946 1.00 0.00 C ATOM 181 CG2 ILE A 10 1.904 -4.060 0.455 1.00 0.00 C ATOM 182 CD1 ILE A 10 -0.133 -7.199 0.355 1.00 0.00 C ATOM 0 H ILE A 10 -1.361 -5.590 -1.771 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.531 -3.226 -0.092 1.00 0.00 H new ATOM 0 HB ILE A 10 1.241 -5.562 -0.941 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.949 -5.959 1.755 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.658 -5.369 1.376 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.689 -4.688 0.877 1.00 0.00 H new ATOM 0 HG22 ILE A 10 2.328 -3.421 -0.320 1.00 0.00 H new ATOM 0 HG23 ILE A 10 1.474 -3.440 1.241 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.551 -7.835 1.135 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.869 -7.068 -0.439 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.762 -7.667 -0.054 1.00 0.00 H new ATOM 194 N GLY A 11 -0.754 -2.835 -2.774 1.00 0.00 N ATOM 195 CA GLY A 11 -0.409 -2.240 -4.094 1.00 0.00 C ATOM 196 C GLY A 11 0.656 -1.165 -3.918 1.00 0.00 C ATOM 197 O GLY A 11 1.821 -1.373 -4.191 1.00 0.00 O ATOM 0 H GLY A 11 -1.720 -2.697 -2.477 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.046 -3.016 -4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.300 -1.810 -4.552 1.00 0.00 H new ATOM 201 N LYS A 12 0.257 -0.015 -3.473 1.00 0.00 N ATOM 202 CA LYS A 12 1.234 1.097 -3.283 1.00 0.00 C ATOM 203 C LYS A 12 2.034 0.905 -1.994 1.00 0.00 C ATOM 204 O LYS A 12 2.939 1.660 -1.701 1.00 0.00 O ATOM 205 CB LYS A 12 0.384 2.364 -3.197 1.00 0.00 C ATOM 206 CG LYS A 12 -0.507 2.467 -4.435 1.00 0.00 C ATOM 207 CD LYS A 12 -1.946 2.752 -4.001 1.00 0.00 C ATOM 208 CE LYS A 12 -2.899 2.429 -5.152 1.00 0.00 C ATOM 209 NZ LYS A 12 -2.842 3.622 -6.041 1.00 0.00 N ATOM 0 H LYS A 12 -0.708 0.210 -3.230 1.00 0.00 H new ATOM 0 HA LYS A 12 1.959 1.141 -4.096 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.229 2.343 -2.296 1.00 0.00 H new ATOM 0 HB3 LYS A 12 1.027 3.241 -3.125 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.149 3.261 -5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.464 1.539 -5.006 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.199 2.153 -3.126 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.050 3.798 -3.712 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.590 1.527 -5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -3.912 2.254 -4.789 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.471 3.478 -6.857 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -3.148 4.464 -5.512 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.867 3.759 -6.376 1.00 0.00 H new ATOM 223 N PHE A 13 1.719 -0.098 -1.225 1.00 0.00 N ATOM 224 CA PHE A 13 2.481 -0.322 0.037 1.00 0.00 C ATOM 225 C PHE A 13 3.736 -1.138 -0.253 1.00 0.00 C ATOM 226 O PHE A 13 4.735 -1.036 0.430 1.00 0.00 O ATOM 227 CB PHE A 13 1.536 -1.091 0.958 1.00 0.00 C ATOM 228 CG PHE A 13 0.992 -0.159 2.016 1.00 0.00 C ATOM 229 CD1 PHE A 13 1.792 0.203 3.106 1.00 0.00 C ATOM 230 CD2 PHE A 13 -0.311 0.341 1.905 1.00 0.00 C ATOM 231 CE1 PHE A 13 1.288 1.066 4.087 1.00 0.00 C ATOM 232 CE2 PHE A 13 -0.815 1.203 2.886 1.00 0.00 C ATOM 233 CZ PHE A 13 -0.015 1.566 3.977 1.00 0.00 C ATOM 0 H PHE A 13 0.973 -0.768 -1.412 1.00 0.00 H new ATOM 0 HA PHE A 13 2.804 0.614 0.494 1.00 0.00 H new ATOM 0 HB2 PHE A 13 0.717 -1.520 0.380 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.064 -1.921 1.427 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.797 -0.183 3.190 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -0.927 0.062 1.063 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.905 1.346 4.928 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -1.820 1.588 2.802 1.00 0.00 H new ATOM 0 HZ PHE A 13 -0.403 2.232 4.733 1.00 0.00 H new ATOM 243 N LEU A 14 3.691 -1.936 -1.274 1.00 0.00 N ATOM 244 CA LEU A 14 4.881 -2.756 -1.637 1.00 0.00 C ATOM 245 C LEU A 14 5.914 -1.865 -2.321 1.00 0.00 C ATOM 246 O LEU A 14 7.106 -2.095 -2.253 1.00 0.00 O ATOM 247 CB LEU A 14 4.357 -3.824 -2.599 1.00 0.00 C ATOM 248 CG LEU A 14 4.246 -5.162 -1.866 1.00 0.00 C ATOM 249 CD1 LEU A 14 3.506 -6.170 -2.747 1.00 0.00 C ATOM 250 CD2 LEU A 14 5.645 -5.697 -1.551 1.00 0.00 C ATOM 0 H LEU A 14 2.879 -2.060 -1.879 1.00 0.00 H new ATOM 0 HA LEU A 14 5.363 -3.209 -0.771 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.383 -3.530 -2.990 1.00 0.00 H new ATOM 0 HB3 LEU A 14 5.028 -3.920 -3.453 1.00 0.00 H new ATOM 0 HG LEU A 14 3.696 -5.016 -0.937 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.428 -7.123 -2.223 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.507 -5.795 -2.969 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.055 -6.312 -3.678 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.561 -6.650 -1.029 1.00 0.00 H new ATOM 0 HD22 LEU A 14 6.198 -5.839 -2.480 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.174 -4.983 -0.920 1.00 0.00 H new ATOM 262 N HIS A 15 5.452 -0.834 -2.960 1.00 0.00 N ATOM 263 CA HIS A 15 6.374 0.104 -3.642 1.00 0.00 C ATOM 264 C HIS A 15 6.964 1.053 -2.614 1.00 0.00 C ATOM 265 O HIS A 15 8.118 1.432 -2.674 1.00 0.00 O ATOM 266 CB HIS A 15 5.477 0.854 -4.610 1.00 0.00 C ATOM 267 CG HIS A 15 6.248 1.205 -5.845 1.00 0.00 C ATOM 268 ND1 HIS A 15 6.192 2.466 -6.403 1.00 0.00 N ATOM 269 CD2 HIS A 15 7.091 0.474 -6.643 1.00 0.00 C ATOM 270 CE1 HIS A 15 6.979 2.463 -7.493 1.00 0.00 C ATOM 271 NE2 HIS A 15 7.553 1.271 -7.686 1.00 0.00 N ATOM 0 H HIS A 15 4.463 -0.599 -3.040 1.00 0.00 H new ATOM 0 HA HIS A 15 7.206 -0.387 -4.146 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.614 0.241 -4.870 1.00 0.00 H new ATOM 0 HB3 HIS A 15 5.094 1.759 -4.139 1.00 0.00 H new ATOM 0 HD2 HIS A 15 7.356 -0.561 -6.486 1.00 0.00 H new ATOM 0 HE1 HIS A 15 7.129 3.319 -8.134 1.00 0.00 H new ATOM 0 HE2 HIS A 15 8.191 1.004 -8.435 1.00 0.00 H new ATOM 279 N SER A 16 6.169 1.421 -1.662 1.00 0.00 N ATOM 280 CA SER A 16 6.651 2.335 -0.592 1.00 0.00 C ATOM 281 C SER A 16 7.660 1.594 0.282 1.00 0.00 C ATOM 282 O SER A 16 8.393 2.184 1.050 1.00 0.00 O ATOM 283 CB SER A 16 5.405 2.707 0.208 1.00 0.00 C ATOM 284 OG SER A 16 5.072 1.638 1.084 1.00 0.00 O ATOM 0 H SER A 16 5.196 1.128 -1.574 1.00 0.00 H new ATOM 0 HA SER A 16 7.148 3.223 -0.983 1.00 0.00 H new ATOM 0 HB2 SER A 16 5.584 3.618 0.779 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.574 2.912 -0.466 1.00 0.00 H new ATOM 0 HG SER A 16 5.174 0.785 0.613 1.00 0.00 H new ATOM 290 N ALA A 17 7.708 0.299 0.150 1.00 0.00 N ATOM 291 CA ALA A 17 8.674 -0.502 0.947 1.00 0.00 C ATOM 292 C ALA A 17 10.029 -0.487 0.250 1.00 0.00 C ATOM 293 O ALA A 17 11.070 -0.526 0.874 1.00 0.00 O ATOM 294 CB ALA A 17 8.094 -1.917 0.978 1.00 0.00 C ATOM 0 H ALA A 17 7.115 -0.242 -0.480 1.00 0.00 H new ATOM 0 HA ALA A 17 8.819 -0.112 1.955 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.754 -2.568 1.551 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.110 -1.897 1.446 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.004 -2.296 -0.040 1.00 0.00 H new ATOM 300 N LYS A 18 10.011 -0.409 -1.046 1.00 0.00 N ATOM 301 CA LYS A 18 11.290 -0.368 -1.813 1.00 0.00 C ATOM 302 C LYS A 18 11.872 1.046 -1.770 1.00 0.00 C ATOM 303 O LYS A 18 12.976 1.292 -2.215 1.00 0.00 O ATOM 304 CB LYS A 18 10.911 -0.750 -3.246 1.00 0.00 C ATOM 305 CG LYS A 18 11.798 -1.903 -3.722 1.00 0.00 C ATOM 306 CD LYS A 18 11.892 -1.878 -5.249 1.00 0.00 C ATOM 307 CE LYS A 18 10.483 -1.858 -5.845 1.00 0.00 C ATOM 308 NZ LYS A 18 9.819 -3.078 -5.307 1.00 0.00 N ATOM 0 H LYS A 18 9.164 -0.371 -1.614 1.00 0.00 H new ATOM 0 HA LYS A 18 12.043 -1.041 -1.403 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.862 -1.043 -3.290 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.030 0.110 -3.906 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.792 -1.815 -3.284 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.385 -2.855 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.449 -1.000 -5.576 1.00 0.00 H new ATOM 0 HD3 LYS A 18 12.437 -2.752 -5.605 1.00 0.00 H new ATOM 0 HE2 LYS A 18 9.945 -0.956 -5.555 1.00 0.00 H new ATOM 0 HE3 LYS A 18 10.515 -1.874 -6.934 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.047 -3.362 -5.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.513 -3.849 -5.238 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.432 -2.875 -4.363 1.00 0.00 H new ATOM 322 N LYS A 19 11.131 1.976 -1.235 1.00 0.00 N ATOM 323 CA LYS A 19 11.624 3.380 -1.158 1.00 0.00 C ATOM 324 C LYS A 19 11.423 3.932 0.256 1.00 0.00 C ATOM 325 O LYS A 19 11.754 5.065 0.544 1.00 0.00 O ATOM 326 CB LYS A 19 10.764 4.149 -2.161 1.00 0.00 C ATOM 327 CG LYS A 19 11.556 5.330 -2.723 1.00 0.00 C ATOM 328 CD LYS A 19 11.148 5.572 -4.178 1.00 0.00 C ATOM 329 CE LYS A 19 10.215 6.784 -4.254 1.00 0.00 C ATOM 330 NZ LYS A 19 10.175 7.154 -5.697 1.00 0.00 N ATOM 0 H LYS A 19 10.201 1.823 -0.846 1.00 0.00 H new ATOM 0 HA LYS A 19 12.688 3.462 -1.382 1.00 0.00 H new ATOM 0 HB2 LYS A 19 10.455 3.488 -2.971 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.855 4.506 -1.676 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.368 6.224 -2.128 1.00 0.00 H new ATOM 0 HG3 LYS A 19 12.625 5.126 -2.663 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.033 5.742 -4.791 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.648 4.690 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.220 6.539 -3.882 1.00 0.00 H new ATOM 0 HE3 LYS A 19 10.589 7.608 -3.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.554 7.978 -5.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.135 7.389 -6.022 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 9.808 6.354 -6.251 1.00 0.00 H new ATOM 344 N PHE A 20 10.884 3.139 1.141 1.00 0.00 N ATOM 345 CA PHE A 20 10.662 3.621 2.534 1.00 0.00 C ATOM 346 C PHE A 20 10.370 2.441 3.465 1.00 0.00 C ATOM 347 O PHE A 20 9.794 2.609 4.523 1.00 0.00 O ATOM 348 CB PHE A 20 9.449 4.547 2.441 1.00 0.00 C ATOM 349 CG PHE A 20 9.729 5.819 3.203 1.00 0.00 C ATOM 350 CD1 PHE A 20 9.481 5.880 4.580 1.00 0.00 C ATOM 351 CD2 PHE A 20 10.236 6.938 2.533 1.00 0.00 C ATOM 352 CE1 PHE A 20 9.743 7.059 5.287 1.00 0.00 C ATOM 353 CE2 PHE A 20 10.499 8.118 3.241 1.00 0.00 C ATOM 354 CZ PHE A 20 10.251 8.178 4.617 1.00 0.00 C ATOM 0 H PHE A 20 10.588 2.180 0.960 1.00 0.00 H new ATOM 0 HA PHE A 20 11.536 4.132 2.939 1.00 0.00 H new ATOM 0 HB2 PHE A 20 9.231 4.776 1.398 1.00 0.00 H new ATOM 0 HB3 PHE A 20 8.568 4.052 2.849 1.00 0.00 H new ATOM 0 HD1 PHE A 20 9.087 5.017 5.096 1.00 0.00 H new ATOM 0 HD2 PHE A 20 10.424 6.892 1.471 1.00 0.00 H new ATOM 0 HE1 PHE A 20 9.553 7.105 6.349 1.00 0.00 H new ATOM 0 HE2 PHE A 20 10.893 8.981 2.725 1.00 0.00 H new ATOM 0 HZ PHE A 20 10.452 9.088 5.162 1.00 0.00 H new HETATM 364 N NH2 A 21 10.745 1.241 3.113 1.00 0.00 N TER 367 NH2 A 21