USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 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+ 144:sc= 0.00488 (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+ -138:sc= -0.0013 (180deg=-0.172) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.277 K(o=-0.28,f=-0.91!) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 157:sc= 0 (180deg=-0.594) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -21.920 -1.032 -1.080 1.00 0.00 N ATOM 2 CA LYS A 1 -20.799 -0.294 -0.420 1.00 0.00 C ATOM 3 C LYS A 1 -19.471 -0.626 -1.108 1.00 0.00 C ATOM 4 O LYS A 1 -19.195 -1.764 -1.432 1.00 0.00 O ATOM 5 CB LYS A 1 -20.791 -0.782 1.033 1.00 0.00 C ATOM 6 CG LYS A 1 -21.638 0.158 1.893 1.00 0.00 C ATOM 7 CD LYS A 1 -21.207 0.039 3.357 1.00 0.00 C ATOM 8 CE LYS A 1 -21.244 -1.431 3.786 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.980 -1.435 5.081 1.00 0.00 N ATOM 0 H1 LYS A 1 -22.617 -1.318 -0.363 1.00 0.00 H new ATOM 0 H2 LYS A 1 -22.377 -0.414 -1.781 1.00 0.00 H new ATOM 0 H3 LYS A 1 -21.546 -1.878 -1.556 1.00 0.00 H new ATOM 0 HA LYS A 1 -20.928 0.787 -0.481 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -21.185 -1.797 1.089 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -19.769 -0.815 1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -21.520 1.186 1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -22.694 -0.093 1.792 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.202 0.440 3.484 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -21.869 0.630 3.990 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -21.750 -2.047 3.042 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -20.238 -1.834 3.902 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -22.047 -2.409 5.439 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.471 -0.846 5.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -22.936 -1.053 4.938 1.00 0.00 H new ATOM 25 N LEU A 2 -18.647 0.360 -1.332 1.00 0.00 N ATOM 26 CA LEU A 2 -17.338 0.102 -1.999 1.00 0.00 C ATOM 27 C LEU A 2 -16.187 0.562 -1.099 1.00 0.00 C ATOM 28 O LEU A 2 -16.248 1.611 -0.487 1.00 0.00 O ATOM 29 CB LEU A 2 -17.383 0.929 -3.286 1.00 0.00 C ATOM 30 CG LEU A 2 -18.555 0.463 -4.155 1.00 0.00 C ATOM 31 CD1 LEU A 2 -19.482 1.645 -4.443 1.00 0.00 C ATOM 32 CD2 LEU A 2 -18.020 -0.098 -5.477 1.00 0.00 C ATOM 0 H LEU A 2 -18.823 1.333 -1.082 1.00 0.00 H new ATOM 0 HA LEU A 2 -17.176 -0.957 -2.201 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -17.492 1.987 -3.047 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.446 0.821 -3.833 1.00 0.00 H new ATOM 0 HG LEU A 2 -19.110 -0.313 -3.627 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -20.315 1.312 -5.061 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.864 2.045 -3.504 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -18.928 2.422 -4.969 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.854 -0.430 -6.096 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.464 0.678 -6.003 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -17.361 -0.942 -5.274 1.00 0.00 H new ATOM 44 N LYS A 3 -15.138 -0.214 -1.008 1.00 0.00 N ATOM 45 CA LYS A 3 -13.989 0.184 -0.141 1.00 0.00 C ATOM 46 C LYS A 3 -12.669 -0.331 -0.728 1.00 0.00 C ATOM 47 O LYS A 3 -12.083 -1.270 -0.228 1.00 0.00 O ATOM 48 CB LYS A 3 -14.266 -0.477 1.211 1.00 0.00 C ATOM 49 CG LYS A 3 -14.696 0.586 2.224 1.00 0.00 C ATOM 50 CD LYS A 3 -13.564 0.829 3.225 1.00 0.00 C ATOM 51 CE LYS A 3 -14.143 1.395 4.525 1.00 0.00 C ATOM 52 NZ LYS A 3 -14.051 0.277 5.503 1.00 0.00 N ATOM 0 H LYS A 3 -15.027 -1.103 -1.495 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.895 1.267 -0.058 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -15.047 -1.230 1.106 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -13.373 -0.991 1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.945 1.514 1.709 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.595 0.261 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.035 -0.103 3.425 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -12.837 1.524 2.806 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.579 2.264 4.864 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.175 1.718 4.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -14.429 0.587 6.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.603 -0.533 5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.056 -0.005 5.616 1.00 0.00 H new ATOM 66 N LEU A 4 -12.195 0.279 -1.781 1.00 0.00 N ATOM 67 CA LEU A 4 -10.912 -0.177 -2.392 1.00 0.00 C ATOM 68 C LEU A 4 -9.745 0.650 -1.842 1.00 0.00 C ATOM 69 O LEU A 4 -8.675 0.691 -2.416 1.00 0.00 O ATOM 70 CB LEU A 4 -11.077 0.067 -3.893 1.00 0.00 C ATOM 71 CG LEU A 4 -12.273 -0.730 -4.417 1.00 0.00 C ATOM 72 CD1 LEU A 4 -12.952 0.049 -5.546 1.00 0.00 C ATOM 73 CD2 LEU A 4 -11.790 -2.081 -4.952 1.00 0.00 C ATOM 0 H LEU A 4 -12.639 1.072 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.698 -1.222 -2.170 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.224 1.130 -4.084 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.171 -0.229 -4.421 1.00 0.00 H new ATOM 0 HG LEU A 4 -12.984 -0.891 -3.607 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.804 -0.519 -5.919 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.296 1.012 -5.168 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -12.241 0.210 -6.356 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -12.641 -2.650 -5.326 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -11.079 -1.918 -5.762 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -11.306 -2.638 -4.150 1.00 0.00 H new ATOM 85 N PHE A 5 -9.948 1.313 -0.737 1.00 0.00 N ATOM 86 CA PHE A 5 -8.858 2.146 -0.149 1.00 0.00 C ATOM 87 C PHE A 5 -7.589 1.323 0.032 1.00 0.00 C ATOM 88 O PHE A 5 -6.490 1.842 0.027 1.00 0.00 O ATOM 89 CB PHE A 5 -9.397 2.599 1.206 1.00 0.00 C ATOM 90 CG PHE A 5 -9.360 4.105 1.283 1.00 0.00 C ATOM 91 CD1 PHE A 5 -8.130 4.771 1.332 1.00 0.00 C ATOM 92 CD2 PHE A 5 -10.554 4.836 1.303 1.00 0.00 C ATOM 93 CE1 PHE A 5 -8.093 6.169 1.402 1.00 0.00 C ATOM 94 CE2 PHE A 5 -10.518 6.234 1.374 1.00 0.00 C ATOM 95 CZ PHE A 5 -9.286 6.901 1.423 1.00 0.00 C ATOM 0 H PHE A 5 -10.824 1.315 -0.214 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.596 2.987 -0.791 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -10.418 2.242 1.341 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.800 2.168 2.010 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.209 4.207 1.316 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.503 4.322 1.264 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -7.144 6.683 1.440 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.439 6.798 1.391 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.257 7.979 1.477 1.00 0.00 H new ATOM 105 N LYS A 6 -7.733 0.049 0.190 1.00 0.00 N ATOM 106 CA LYS A 6 -6.535 -0.816 0.370 1.00 0.00 C ATOM 107 C LYS A 6 -5.965 -1.203 -0.992 1.00 0.00 C ATOM 108 O LYS A 6 -4.770 -1.322 -1.174 1.00 0.00 O ATOM 109 CB LYS A 6 -7.038 -2.049 1.124 1.00 0.00 C ATOM 110 CG LYS A 6 -6.606 -1.961 2.590 1.00 0.00 C ATOM 111 CD LYS A 6 -7.836 -2.060 3.496 1.00 0.00 C ATOM 112 CE LYS A 6 -8.220 -3.530 3.687 1.00 0.00 C ATOM 113 NZ LYS A 6 -9.654 -3.611 3.288 1.00 0.00 N ATOM 0 H LYS A 6 -8.628 -0.439 0.203 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.737 -0.314 0.917 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.124 -2.112 1.057 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.638 -2.955 0.669 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.906 -2.764 2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -6.084 -1.021 2.770 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.626 -1.601 4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.669 -1.511 3.056 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -7.602 -4.182 3.070 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -8.080 -3.843 4.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -9.989 -4.590 3.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.220 -2.985 3.896 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.756 -3.314 2.296 1.00 0.00 H new ATOM 127 N LYS A 7 -6.820 -1.392 -1.947 1.00 0.00 N ATOM 128 CA LYS A 7 -6.357 -1.768 -3.313 1.00 0.00 C ATOM 129 C LYS A 7 -6.014 -0.519 -4.129 1.00 0.00 C ATOM 130 O LYS A 7 -6.052 -0.531 -5.344 1.00 0.00 O ATOM 131 CB LYS A 7 -7.538 -2.508 -3.935 1.00 0.00 C ATOM 132 CG LYS A 7 -7.704 -3.864 -3.250 1.00 0.00 C ATOM 133 CD LYS A 7 -8.884 -4.608 -3.874 1.00 0.00 C ATOM 134 CE LYS A 7 -8.459 -5.201 -5.220 1.00 0.00 C ATOM 135 NZ LYS A 7 -7.749 -6.464 -4.876 1.00 0.00 N ATOM 0 H LYS A 7 -7.831 -1.303 -1.844 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.455 -2.379 -3.288 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.449 -1.919 -3.826 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -7.373 -2.646 -5.004 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.792 -4.452 -3.357 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.871 -3.726 -2.182 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -9.223 -5.400 -3.206 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.724 -3.928 -4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.322 -5.394 -5.857 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.808 -4.518 -5.765 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.900 -6.557 -5.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -7.471 -6.444 -3.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.380 -7.274 -5.044 1.00 0.00 H new ATOM 149 N ILE A 8 -5.677 0.558 -3.478 1.00 0.00 N ATOM 150 CA ILE A 8 -5.331 1.799 -4.227 1.00 0.00 C ATOM 151 C ILE A 8 -4.278 1.489 -5.286 1.00 0.00 C ATOM 152 O ILE A 8 -4.544 1.502 -6.471 1.00 0.00 O ATOM 153 CB ILE A 8 -4.780 2.755 -3.173 1.00 0.00 C ATOM 154 CG1 ILE A 8 -5.918 3.194 -2.243 1.00 0.00 C ATOM 155 CG2 ILE A 8 -4.167 3.978 -3.861 1.00 0.00 C ATOM 156 CD1 ILE A 8 -6.772 4.264 -2.927 1.00 0.00 C ATOM 0 H ILE A 8 -5.626 0.634 -2.462 1.00 0.00 H new ATOM 0 HA ILE A 8 -6.187 2.227 -4.748 1.00 0.00 H new ATOM 0 HB ILE A 8 -4.010 2.253 -2.588 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.537 2.335 -1.982 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -5.507 3.585 -1.312 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.774 4.660 -3.107 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -3.359 3.658 -4.519 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.932 4.487 -4.447 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -7.577 4.569 -2.259 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -6.151 5.128 -3.165 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -7.197 3.858 -3.845 1.00 0.00 H new ATOM 168 N GLY A 9 -3.089 1.205 -4.857 1.00 0.00 N ATOM 169 CA GLY A 9 -1.999 0.880 -5.821 1.00 0.00 C ATOM 170 C GLY A 9 -0.705 1.576 -5.400 1.00 0.00 C ATOM 171 O GLY A 9 0.335 1.385 -5.999 1.00 0.00 O ATOM 0 H GLY A 9 -2.817 1.182 -3.874 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -1.846 -0.198 -5.859 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.283 1.198 -6.824 1.00 0.00 H new ATOM 175 N ILE A 10 -0.754 2.381 -4.377 1.00 0.00 N ATOM 176 CA ILE A 10 0.483 3.084 -3.931 1.00 0.00 C ATOM 177 C ILE A 10 0.690 2.909 -2.425 1.00 0.00 C ATOM 178 O ILE A 10 1.333 3.716 -1.783 1.00 0.00 O ATOM 179 CB ILE A 10 0.246 4.553 -4.269 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.003 4.699 -5.773 1.00 0.00 C ATOM 181 CG2 ILE A 10 1.475 5.372 -3.869 1.00 0.00 C ATOM 182 CD1 ILE A 10 -1.178 5.642 -6.008 1.00 0.00 C ATOM 0 H ILE A 10 -1.592 2.583 -3.832 1.00 0.00 H new ATOM 0 HA ILE A 10 1.375 2.689 -4.417 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.626 4.915 -3.724 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.896 5.089 -6.261 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.202 3.724 -6.216 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.307 6.422 -4.110 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.648 5.269 -2.798 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.347 5.010 -4.414 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -1.352 5.747 -7.079 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.070 5.233 -5.534 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.954 6.619 -5.579 1.00 0.00 H new ATOM 194 N GLY A 11 0.159 1.864 -1.857 1.00 0.00 N ATOM 195 CA GLY A 11 0.339 1.647 -0.394 1.00 0.00 C ATOM 196 C GLY A 11 1.475 0.662 -0.169 1.00 0.00 C ATOM 197 O GLY A 11 2.356 0.877 0.640 1.00 0.00 O ATOM 0 H GLY A 11 -0.390 1.153 -2.339 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.559 2.593 0.101 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.582 1.264 0.045 1.00 0.00 H new ATOM 201 N LYS A 12 1.460 -0.413 -0.888 1.00 0.00 N ATOM 202 CA LYS A 12 2.540 -1.426 -0.736 1.00 0.00 C ATOM 203 C LYS A 12 3.735 -1.050 -1.606 1.00 0.00 C ATOM 204 O LYS A 12 4.822 -1.568 -1.443 1.00 0.00 O ATOM 205 CB LYS A 12 1.926 -2.748 -1.197 1.00 0.00 C ATOM 206 CG LYS A 12 1.750 -2.736 -2.717 1.00 0.00 C ATOM 207 CD LYS A 12 0.711 -3.787 -3.113 1.00 0.00 C ATOM 208 CE LYS A 12 1.389 -4.899 -3.915 1.00 0.00 C ATOM 209 NZ LYS A 12 0.275 -5.776 -4.373 1.00 0.00 N ATOM 0 H LYS A 12 0.746 -0.641 -1.580 1.00 0.00 H new ATOM 0 HA LYS A 12 2.902 -1.492 0.290 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.567 -3.579 -0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.962 -2.901 -0.711 1.00 0.00 H new ATOM 0 HG2 LYS A 12 1.431 -1.748 -3.050 1.00 0.00 H new ATOM 0 HG3 LYS A 12 2.701 -2.945 -3.207 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.240 -4.202 -2.222 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.079 -3.327 -3.706 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.945 -4.494 -4.760 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.100 -5.452 -3.301 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.661 -6.564 -4.931 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.232 -6.153 -3.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.382 -5.224 -4.961 1.00 0.00 H new ATOM 223 N PHE A 13 3.547 -0.144 -2.520 1.00 0.00 N ATOM 224 CA PHE A 13 4.682 0.270 -3.387 1.00 0.00 C ATOM 225 C PHE A 13 5.671 1.075 -2.561 1.00 0.00 C ATOM 226 O PHE A 13 6.870 1.010 -2.756 1.00 0.00 O ATOM 227 CB PHE A 13 4.064 1.121 -4.495 1.00 0.00 C ATOM 228 CG PHE A 13 3.775 0.244 -5.690 1.00 0.00 C ATOM 229 CD1 PHE A 13 2.929 -0.862 -5.553 1.00 0.00 C ATOM 230 CD2 PHE A 13 4.358 0.532 -6.929 1.00 0.00 C ATOM 231 CE1 PHE A 13 2.664 -1.681 -6.655 1.00 0.00 C ATOM 232 CE2 PHE A 13 4.091 -0.287 -8.033 1.00 0.00 C ATOM 233 CZ PHE A 13 3.245 -1.394 -7.896 1.00 0.00 C ATOM 0 H PHE A 13 2.661 0.327 -2.705 1.00 0.00 H new ATOM 0 HA PHE A 13 5.224 -0.577 -3.808 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.145 1.589 -4.141 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.744 1.925 -4.775 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.480 -1.083 -4.596 1.00 0.00 H new ATOM 0 HD2 PHE A 13 5.013 1.384 -7.034 1.00 0.00 H new ATOM 0 HE1 PHE A 13 2.011 -2.535 -6.549 1.00 0.00 H new ATOM 0 HE2 PHE A 13 4.538 -0.065 -8.991 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.041 -2.026 -8.747 1.00 0.00 H new ATOM 243 N LEU A 14 5.173 1.812 -1.622 1.00 0.00 N ATOM 244 CA LEU A 14 6.073 2.608 -0.746 1.00 0.00 C ATOM 245 C LEU A 14 6.959 1.649 0.041 1.00 0.00 C ATOM 246 O LEU A 14 8.029 1.993 0.501 1.00 0.00 O ATOM 247 CB LEU A 14 5.141 3.379 0.192 1.00 0.00 C ATOM 248 CG LEU A 14 5.968 4.278 1.110 1.00 0.00 C ATOM 249 CD1 LEU A 14 5.146 5.509 1.499 1.00 0.00 C ATOM 250 CD2 LEU A 14 6.344 3.502 2.374 1.00 0.00 C ATOM 0 H LEU A 14 4.178 1.902 -1.418 1.00 0.00 H new ATOM 0 HA LEU A 14 6.722 3.286 -1.300 1.00 0.00 H new ATOM 0 HB2 LEU A 14 4.441 3.980 -0.388 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.548 2.683 0.785 1.00 0.00 H new ATOM 0 HG LEU A 14 6.872 4.594 0.589 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.737 6.149 2.154 1.00 0.00 H new ATOM 0 HD12 LEU A 14 4.872 6.063 0.601 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.242 5.193 2.020 1.00 0.00 H new ATOM 0 HD21 LEU A 14 6.934 4.141 3.031 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.437 3.188 2.891 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.929 2.623 2.101 1.00 0.00 H new ATOM 262 N HIS A 15 6.504 0.440 0.187 1.00 0.00 N ATOM 263 CA HIS A 15 7.286 -0.582 0.935 1.00 0.00 C ATOM 264 C HIS A 15 8.281 -1.277 0.012 1.00 0.00 C ATOM 265 O HIS A 15 9.474 -1.269 0.239 1.00 0.00 O ATOM 266 CB HIS A 15 6.241 -1.573 1.446 1.00 0.00 C ATOM 267 CG HIS A 15 6.758 -2.292 2.664 1.00 0.00 C ATOM 268 ND1 HIS A 15 7.873 -1.863 3.371 1.00 0.00 N ATOM 269 CD2 HIS A 15 6.317 -3.419 3.312 1.00 0.00 C ATOM 270 CE1 HIS A 15 8.062 -2.722 4.390 1.00 0.00 C ATOM 271 NE2 HIS A 15 7.141 -3.688 4.400 1.00 0.00 N ATOM 0 H HIS A 15 5.613 0.111 -0.184 1.00 0.00 H new ATOM 0 HA HIS A 15 7.869 -0.144 1.745 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.318 -1.046 1.690 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.000 -2.293 0.664 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.460 -4.008 3.021 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.861 -2.640 5.112 1.00 0.00 H new ATOM 0 HE2 HIS A 15 7.059 -4.458 5.063 1.00 0.00 H new ATOM 279 N SER A 16 7.791 -1.883 -1.025 1.00 0.00 N ATOM 280 CA SER A 16 8.701 -2.591 -1.973 1.00 0.00 C ATOM 281 C SER A 16 9.697 -1.600 -2.570 1.00 0.00 C ATOM 282 O SER A 16 10.751 -1.965 -3.056 1.00 0.00 O ATOM 283 CB SER A 16 7.791 -3.167 -3.058 1.00 0.00 C ATOM 284 OG SER A 16 8.581 -3.572 -4.168 1.00 0.00 O ATOM 0 H SER A 16 6.800 -1.922 -1.263 1.00 0.00 H new ATOM 0 HA SER A 16 9.281 -3.374 -1.484 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.231 -4.016 -2.666 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.061 -2.421 -3.370 1.00 0.00 H new ATOM 0 HG SER A 16 8.000 -3.943 -4.865 1.00 0.00 H new ATOM 290 N ALA A 17 9.366 -0.346 -2.521 1.00 0.00 N ATOM 291 CA ALA A 17 10.280 0.693 -3.069 1.00 0.00 C ATOM 292 C ALA A 17 11.209 1.198 -1.968 1.00 0.00 C ATOM 293 O ALA A 17 12.182 1.879 -2.222 1.00 0.00 O ATOM 294 CB ALA A 17 9.363 1.811 -3.563 1.00 0.00 C ATOM 0 H ALA A 17 8.497 0.009 -2.123 1.00 0.00 H new ATOM 0 HA ALA A 17 10.913 0.312 -3.870 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.965 2.617 -3.983 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.694 1.421 -4.330 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.775 2.194 -2.729 1.00 0.00 H new ATOM 300 N LYS A 18 10.919 0.861 -0.746 1.00 0.00 N ATOM 301 CA LYS A 18 11.788 1.311 0.376 1.00 0.00 C ATOM 302 C LYS A 18 12.951 0.332 0.556 1.00 0.00 C ATOM 303 O LYS A 18 13.900 0.596 1.269 1.00 0.00 O ATOM 304 CB LYS A 18 10.881 1.320 1.606 1.00 0.00 C ATOM 305 CG LYS A 18 11.049 2.646 2.350 1.00 0.00 C ATOM 306 CD LYS A 18 9.710 3.386 2.397 1.00 0.00 C ATOM 307 CE LYS A 18 9.693 4.326 3.605 1.00 0.00 C ATOM 308 NZ LYS A 18 10.876 5.217 3.425 1.00 0.00 N ATOM 0 H LYS A 18 10.117 0.293 -0.473 1.00 0.00 H new ATOM 0 HA LYS A 18 12.226 2.293 0.199 1.00 0.00 H new ATOM 0 HB2 LYS A 18 9.841 1.188 1.306 1.00 0.00 H new ATOM 0 HB3 LYS A 18 11.132 0.487 2.263 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.410 2.463 3.362 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.798 3.261 1.851 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.563 3.954 1.478 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.889 2.672 2.466 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.768 4.902 3.643 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.759 3.768 4.539 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 10.730 6.100 3.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 11.728 4.738 3.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.996 5.435 2.415 1.00 0.00 H new ATOM 322 N LYS A 19 12.883 -0.790 -0.103 1.00 0.00 N ATOM 323 CA LYS A 19 13.980 -1.796 0.000 1.00 0.00 C ATOM 324 C LYS A 19 14.685 -1.934 -1.352 1.00 0.00 C ATOM 325 O LYS A 19 15.686 -2.610 -1.480 1.00 0.00 O ATOM 326 CB LYS A 19 13.289 -3.106 0.382 1.00 0.00 C ATOM 327 CG LYS A 19 12.833 -3.037 1.840 1.00 0.00 C ATOM 328 CD LYS A 19 12.615 -4.454 2.376 1.00 0.00 C ATOM 329 CE LYS A 19 13.969 -5.111 2.656 1.00 0.00 C ATOM 330 NZ LYS A 19 13.731 -6.002 3.826 1.00 0.00 N ATOM 0 H LYS A 19 12.110 -1.057 -0.713 1.00 0.00 H new ATOM 0 HA LYS A 19 14.737 -1.512 0.731 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.433 -3.281 -0.270 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.972 -3.944 0.243 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.581 -2.521 2.442 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.910 -2.462 1.916 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.020 -4.421 3.289 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.055 -5.046 1.652 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.319 -5.678 1.793 1.00 0.00 H new ATOM 0 HE3 LYS A 19 14.732 -4.364 2.877 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.615 -6.488 4.078 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.406 -5.434 4.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.006 -6.707 3.584 1.00 0.00 H new ATOM 344 N PHE A 20 14.167 -1.285 -2.359 1.00 0.00 N ATOM 345 CA PHE A 20 14.797 -1.358 -3.707 1.00 0.00 C ATOM 346 C PHE A 20 14.760 0.023 -4.367 1.00 0.00 C ATOM 347 O PHE A 20 15.643 0.377 -5.123 1.00 0.00 O ATOM 348 CB PHE A 20 13.946 -2.357 -4.494 1.00 0.00 C ATOM 349 CG PHE A 20 14.142 -3.740 -3.923 1.00 0.00 C ATOM 350 CD1 PHE A 20 13.494 -4.105 -2.737 1.00 0.00 C ATOM 351 CD2 PHE A 20 14.975 -4.655 -4.577 1.00 0.00 C ATOM 352 CE1 PHE A 20 13.677 -5.386 -2.207 1.00 0.00 C ATOM 353 CE2 PHE A 20 15.158 -5.937 -4.047 1.00 0.00 C ATOM 354 CZ PHE A 20 14.510 -6.302 -2.860 1.00 0.00 C ATOM 0 H PHE A 20 13.330 -0.704 -2.305 1.00 0.00 H new ATOM 0 HA PHE A 20 15.841 -1.668 -3.665 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.894 -2.076 -4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.229 -2.343 -5.547 1.00 0.00 H new ATOM 0 HD1 PHE A 20 12.853 -3.398 -2.232 1.00 0.00 H new ATOM 0 HD2 PHE A 20 15.476 -4.372 -5.491 1.00 0.00 H new ATOM 0 HE1 PHE A 20 13.175 -5.669 -1.293 1.00 0.00 H new ATOM 0 HE2 PHE A 20 15.798 -6.645 -4.553 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.653 -7.290 -2.449 1.00 0.00 H new HETATM 364 N NH2 A 21 13.771 0.832 -4.097 1.00 0.00 N TER 367 NH2 A 21