USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=7 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 Set 1.1: A 15 HIS :FLIP no HE2:sc= -0.0144 F(o=-0.7,f=-0.014) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ -132:sc= -0.201 (180deg=-1.37!) USER MOD Single : A 1 LYS NZ :NH3+ 146:sc= -0.327 (180deg=-0.832) 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+ -143:sc= -0.0597 (180deg=-0.985) USER MOD Single : A 12 LYS NZ :NH3+ -145:sc= 0 (180deg=-0.0977) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 149:sc= -0.494 (180deg=-2.75!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.979 0.755 -0.364 1.00 0.00 N ATOM 2 CA LYS A 1 18.402 -0.079 -1.457 1.00 0.00 C ATOM 3 C LYS A 1 16.942 0.313 -1.703 1.00 0.00 C ATOM 4 O LYS A 1 16.370 1.101 -0.976 1.00 0.00 O ATOM 5 CB LYS A 1 18.494 -1.517 -0.946 1.00 0.00 C ATOM 6 CG LYS A 1 19.965 -1.918 -0.814 1.00 0.00 C ATOM 7 CD LYS A 1 20.580 -2.074 -2.206 1.00 0.00 C ATOM 8 CE LYS A 1 21.425 -0.841 -2.533 1.00 0.00 C ATOM 9 NZ LYS A 1 20.994 -0.435 -3.900 1.00 0.00 N ATOM 0 H1 LYS A 1 19.902 1.130 -0.664 1.00 0.00 H new ATOM 0 H2 LYS A 1 18.336 1.545 -0.154 1.00 0.00 H new ATOM 0 H3 LYS A 1 19.103 0.173 0.489 1.00 0.00 H new ATOM 0 HA LYS A 1 18.929 0.052 -2.402 1.00 0.00 H new ATOM 0 HB2 LYS A 1 17.994 -1.604 0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.982 -2.192 -1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 1 20.509 -1.162 -0.247 1.00 0.00 H new ATOM 0 HG3 LYS A 1 20.049 -2.853 -0.261 1.00 0.00 H new ATOM 0 HD2 LYS A 1 21.198 -2.971 -2.244 1.00 0.00 H new ATOM 0 HD3 LYS A 1 19.794 -2.197 -2.951 1.00 0.00 H new ATOM 0 HE2 LYS A 1 21.255 -0.042 -1.811 1.00 0.00 H new ATOM 0 HE3 LYS A 1 22.490 -1.073 -2.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 21.034 0.601 -3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 21.627 -0.864 -4.605 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 20.020 -0.759 -4.067 1.00 0.00 H new ATOM 25 N LEU A 2 16.334 -0.229 -2.722 1.00 0.00 N ATOM 26 CA LEU A 2 14.912 0.117 -3.012 1.00 0.00 C ATOM 27 C LEU A 2 14.027 -0.189 -1.801 1.00 0.00 C ATOM 28 O LEU A 2 13.631 -1.316 -1.578 1.00 0.00 O ATOM 29 CB LEU A 2 14.522 -0.770 -4.193 1.00 0.00 C ATOM 30 CG LEU A 2 13.952 0.098 -5.313 1.00 0.00 C ATOM 31 CD1 LEU A 2 14.939 0.133 -6.481 1.00 0.00 C ATOM 32 CD2 LEU A 2 12.620 -0.491 -5.786 1.00 0.00 C ATOM 0 H LEU A 2 16.759 -0.896 -3.366 1.00 0.00 H new ATOM 0 HA LEU A 2 14.787 1.177 -3.234 1.00 0.00 H new ATOM 0 HB2 LEU A 2 15.392 -1.320 -4.551 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.784 -1.509 -3.879 1.00 0.00 H new ATOM 0 HG LEU A 2 13.790 1.111 -4.944 1.00 0.00 H new ATOM 0 HD11 LEU A 2 14.534 0.752 -7.281 1.00 0.00 H new ATOM 0 HD12 LEU A 2 15.887 0.551 -6.144 1.00 0.00 H new ATOM 0 HD13 LEU A 2 15.100 -0.879 -6.852 1.00 0.00 H new ATOM 0 HD21 LEU A 2 12.212 0.128 -6.585 1.00 0.00 H new ATOM 0 HD22 LEU A 2 12.781 -1.503 -6.157 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.917 -0.517 -4.953 1.00 0.00 H new ATOM 44 N LYS A 3 13.707 0.807 -1.020 1.00 0.00 N ATOM 45 CA LYS A 3 12.840 0.571 0.171 1.00 0.00 C ATOM 46 C LYS A 3 11.438 1.135 -0.082 1.00 0.00 C ATOM 47 O LYS A 3 10.678 1.374 0.835 1.00 0.00 O ATOM 48 CB LYS A 3 13.527 1.318 1.316 1.00 0.00 C ATOM 49 CG LYS A 3 12.992 0.808 2.656 1.00 0.00 C ATOM 50 CD LYS A 3 14.001 -0.163 3.274 1.00 0.00 C ATOM 51 CE LYS A 3 14.790 0.550 4.376 1.00 0.00 C ATOM 52 NZ LYS A 3 13.927 0.456 5.587 1.00 0.00 N ATOM 0 H LYS A 3 14.008 1.772 -1.154 1.00 0.00 H new ATOM 0 HA LYS A 3 12.720 -0.489 0.396 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.606 1.171 1.264 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.347 2.389 1.225 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.816 1.645 3.332 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.034 0.309 2.511 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.483 -1.029 3.686 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.681 -0.534 2.507 1.00 0.00 H new ATOM 0 HE2 LYS A 3 15.756 0.074 4.541 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.988 1.589 4.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.400 0.923 6.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.017 0.924 5.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.761 -0.544 5.819 1.00 0.00 H new ATOM 66 N LEU A 4 11.092 1.349 -1.324 1.00 0.00 N ATOM 67 CA LEU A 4 9.741 1.897 -1.649 1.00 0.00 C ATOM 68 C LEU A 4 8.716 0.765 -1.741 1.00 0.00 C ATOM 69 O LEU A 4 7.619 0.946 -2.232 1.00 0.00 O ATOM 70 CB LEU A 4 9.913 2.580 -3.006 1.00 0.00 C ATOM 71 CG LEU A 4 9.537 4.057 -2.884 1.00 0.00 C ATOM 72 CD1 LEU A 4 10.782 4.870 -2.522 1.00 0.00 C ATOM 73 CD2 LEU A 4 8.976 4.553 -4.218 1.00 0.00 C ATOM 0 H LEU A 4 11.689 1.167 -2.131 1.00 0.00 H new ATOM 0 HA LEU A 4 9.379 2.586 -0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.944 2.483 -3.346 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.284 2.094 -3.752 1.00 0.00 H new ATOM 0 HG LEU A 4 8.783 4.177 -2.106 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.516 5.923 -2.435 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.183 4.517 -1.572 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.535 4.749 -3.301 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.708 5.606 -4.131 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.729 4.433 -4.997 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.090 3.973 -4.478 1.00 0.00 H new ATOM 85 N PHE A 5 9.059 -0.399 -1.264 1.00 0.00 N ATOM 86 CA PHE A 5 8.095 -1.534 -1.319 1.00 0.00 C ATOM 87 C PHE A 5 6.721 -1.065 -0.844 1.00 0.00 C ATOM 88 O PHE A 5 5.698 -1.617 -1.200 1.00 0.00 O ATOM 89 CB PHE A 5 8.665 -2.582 -0.367 1.00 0.00 C ATOM 90 CG PHE A 5 9.318 -3.689 -1.163 1.00 0.00 C ATOM 91 CD1 PHE A 5 10.140 -3.378 -2.254 1.00 0.00 C ATOM 92 CD2 PHE A 5 9.104 -5.027 -0.809 1.00 0.00 C ATOM 93 CE1 PHE A 5 10.746 -4.404 -2.991 1.00 0.00 C ATOM 94 CE2 PHE A 5 9.710 -6.052 -1.546 1.00 0.00 C ATOM 95 CZ PHE A 5 10.531 -5.740 -2.636 1.00 0.00 C ATOM 0 H PHE A 5 9.962 -0.613 -0.840 1.00 0.00 H new ATOM 0 HA PHE A 5 7.970 -1.930 -2.327 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.393 -2.123 0.301 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.871 -2.990 0.258 1.00 0.00 H new ATOM 0 HD1 PHE A 5 10.307 -2.347 -2.527 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.472 -5.268 0.033 1.00 0.00 H new ATOM 0 HE1 PHE A 5 11.379 -4.164 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.544 -7.084 -1.273 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.999 -6.531 -3.203 1.00 0.00 H new ATOM 105 N LYS A 6 6.702 -0.048 -0.045 1.00 0.00 N ATOM 106 CA LYS A 6 5.409 0.487 0.469 1.00 0.00 C ATOM 107 C LYS A 6 4.567 1.071 -0.665 1.00 0.00 C ATOM 108 O LYS A 6 3.397 0.779 -0.799 1.00 0.00 O ATOM 109 CB LYS A 6 5.800 1.588 1.455 1.00 0.00 C ATOM 110 CG LYS A 6 6.762 1.025 2.500 1.00 0.00 C ATOM 111 CD LYS A 6 6.059 0.964 3.857 1.00 0.00 C ATOM 112 CE LYS A 6 5.851 2.383 4.391 1.00 0.00 C ATOM 113 NZ LYS A 6 6.328 2.336 5.802 1.00 0.00 N ATOM 0 H LYS A 6 7.532 0.446 0.282 1.00 0.00 H new ATOM 0 HA LYS A 6 4.808 -0.294 0.933 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.269 2.416 0.923 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.910 1.986 1.943 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.095 0.030 2.205 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.651 1.652 2.567 1.00 0.00 H new ATOM 0 HD2 LYS A 6 5.099 0.457 3.758 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.655 0.383 4.561 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.415 3.111 3.808 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.802 2.675 4.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 6.218 3.274 6.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.769 1.639 6.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.331 2.062 5.820 1.00 0.00 H new ATOM 127 N LYS A 7 5.150 1.910 -1.466 1.00 0.00 N ATOM 128 CA LYS A 7 4.375 2.539 -2.581 1.00 0.00 C ATOM 129 C LYS A 7 4.354 1.653 -3.834 1.00 0.00 C ATOM 130 O LYS A 7 4.215 2.141 -4.938 1.00 0.00 O ATOM 131 CB LYS A 7 5.091 3.857 -2.873 1.00 0.00 C ATOM 132 CG LYS A 7 4.092 4.848 -3.469 1.00 0.00 C ATOM 133 CD LYS A 7 4.588 6.277 -3.242 1.00 0.00 C ATOM 134 CE LYS A 7 4.802 6.967 -4.591 1.00 0.00 C ATOM 135 NZ LYS A 7 5.824 6.140 -5.291 1.00 0.00 N ATOM 0 H LYS A 7 6.128 2.192 -1.403 1.00 0.00 H new ATOM 0 HA LYS A 7 3.332 2.684 -2.300 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.521 4.262 -1.957 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.915 3.691 -3.566 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.970 4.660 -4.536 1.00 0.00 H new ATOM 0 HG3 LYS A 7 3.113 4.715 -3.008 1.00 0.00 H new ATOM 0 HD2 LYS A 7 3.863 6.834 -2.648 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.520 6.264 -2.677 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.874 7.014 -5.162 1.00 0.00 H new ATOM 0 HE3 LYS A 7 5.147 7.992 -4.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.460 6.759 -5.833 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.376 5.605 -4.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 5.351 5.478 -5.938 1.00 0.00 H new ATOM 149 N ILE A 8 4.479 0.362 -3.685 1.00 0.00 N ATOM 150 CA ILE A 8 4.450 -0.523 -4.885 1.00 0.00 C ATOM 151 C ILE A 8 3.053 -0.534 -5.504 1.00 0.00 C ATOM 152 O ILE A 8 2.836 -1.078 -6.569 1.00 0.00 O ATOM 153 CB ILE A 8 4.811 -1.909 -4.366 1.00 0.00 C ATOM 154 CG1 ILE A 8 6.286 -1.919 -3.977 1.00 0.00 C ATOM 155 CG2 ILE A 8 4.561 -2.944 -5.465 1.00 0.00 C ATOM 156 CD1 ILE A 8 6.726 -3.347 -3.643 1.00 0.00 C ATOM 0 H ILE A 8 4.599 -0.115 -2.792 1.00 0.00 H new ATOM 0 HA ILE A 8 5.138 -0.184 -5.659 1.00 0.00 H new ATOM 0 HB ILE A 8 4.199 -2.154 -3.498 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.890 -1.525 -4.795 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.449 -1.268 -3.118 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.819 -3.937 -5.096 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.509 -2.925 -5.750 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.177 -2.709 -6.333 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.780 -3.348 -3.366 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.132 -3.726 -2.811 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.579 -3.986 -4.514 1.00 0.00 H new ATOM 168 N GLY A 9 2.106 0.064 -4.845 1.00 0.00 N ATOM 169 CA GLY A 9 0.718 0.092 -5.393 1.00 0.00 C ATOM 170 C GLY A 9 -0.261 -0.505 -4.378 1.00 0.00 C ATOM 171 O GLY A 9 -1.439 -0.633 -4.642 1.00 0.00 O ATOM 0 H GLY A 9 2.229 0.536 -3.949 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.432 1.117 -5.626 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.675 -0.471 -6.325 1.00 0.00 H new ATOM 175 N ILE A 10 0.214 -0.869 -3.218 1.00 0.00 N ATOM 176 CA ILE A 10 -0.697 -1.453 -2.189 1.00 0.00 C ATOM 177 C ILE A 10 -1.634 -0.372 -1.639 1.00 0.00 C ATOM 178 O ILE A 10 -2.503 -0.644 -0.834 1.00 0.00 O ATOM 179 CB ILE A 10 0.232 -1.982 -1.091 1.00 0.00 C ATOM 180 CG1 ILE A 10 0.760 -3.359 -1.495 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.533 -2.102 0.231 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.225 -3.237 -1.913 1.00 0.00 C ATOM 0 H ILE A 10 1.191 -0.788 -2.937 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.332 -2.241 -2.594 1.00 0.00 H new ATOM 0 HB ILE A 10 1.063 -1.289 -0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.665 -4.056 -0.663 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.168 -3.761 -2.317 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.135 -2.479 1.005 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.911 -1.122 0.523 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.369 -2.791 0.107 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.604 -4.217 -2.202 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.307 -2.553 -2.758 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.811 -2.853 -1.078 1.00 0.00 H new ATOM 194 N GLY A 11 -1.464 0.848 -2.065 1.00 0.00 N ATOM 195 CA GLY A 11 -2.345 1.942 -1.566 1.00 0.00 C ATOM 196 C GLY A 11 -3.737 1.791 -2.172 1.00 0.00 C ATOM 197 O GLY A 11 -4.695 2.380 -1.711 1.00 0.00 O ATOM 0 H GLY A 11 -0.753 1.136 -2.737 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.405 1.908 -0.478 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.924 2.912 -1.832 1.00 0.00 H new ATOM 201 N LYS A 12 -3.856 1.000 -3.196 1.00 0.00 N ATOM 202 CA LYS A 12 -5.191 0.801 -3.830 1.00 0.00 C ATOM 203 C LYS A 12 -5.952 -0.288 -3.083 1.00 0.00 C ATOM 204 O LYS A 12 -7.157 -0.405 -3.184 1.00 0.00 O ATOM 205 CB LYS A 12 -4.899 0.382 -5.273 1.00 0.00 C ATOM 206 CG LYS A 12 -5.675 1.284 -6.236 1.00 0.00 C ATOM 207 CD LYS A 12 -5.872 0.558 -7.569 1.00 0.00 C ATOM 208 CE LYS A 12 -7.087 -0.366 -7.474 1.00 0.00 C ATOM 209 NZ LYS A 12 -8.260 0.517 -7.724 1.00 0.00 N ATOM 0 H LYS A 12 -3.089 0.481 -3.624 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.808 1.699 -3.801 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.830 0.453 -5.474 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.183 -0.659 -5.425 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.642 1.546 -5.806 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.133 2.216 -6.394 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.015 1.282 -8.371 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.981 -0.020 -7.815 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.032 -1.168 -8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.149 -0.837 -6.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -9.063 0.200 -7.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -8.017 1.497 -7.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -8.521 0.472 -8.730 1.00 0.00 H new ATOM 223 N PHE A 13 -5.253 -1.071 -2.316 1.00 0.00 N ATOM 224 CA PHE A 13 -5.924 -2.145 -1.534 1.00 0.00 C ATOM 225 C PHE A 13 -6.785 -1.507 -0.458 1.00 0.00 C ATOM 226 O PHE A 13 -7.937 -1.845 -0.269 1.00 0.00 O ATOM 227 CB PHE A 13 -4.787 -2.947 -0.903 1.00 0.00 C ATOM 228 CG PHE A 13 -5.228 -4.376 -0.694 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.942 -5.046 -1.696 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.922 -5.033 0.505 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.348 -6.372 -1.498 1.00 0.00 C ATOM 232 CE2 PHE A 13 -5.329 -6.358 0.702 1.00 0.00 C ATOM 233 CZ PHE A 13 -6.042 -7.027 -0.300 1.00 0.00 C ATOM 0 H PHE A 13 -4.242 -1.015 -2.195 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.568 -2.777 -2.145 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.908 -2.918 -1.546 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.500 -2.502 0.050 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.179 -4.541 -2.620 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.372 -4.517 1.278 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.898 -6.889 -2.271 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.093 -6.864 1.627 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.356 -8.049 -0.148 1.00 0.00 H new ATOM 243 N LEU A 14 -6.222 -0.569 0.233 1.00 0.00 N ATOM 244 CA LEU A 14 -6.980 0.137 1.300 1.00 0.00 C ATOM 245 C LEU A 14 -8.259 0.711 0.700 1.00 0.00 C ATOM 246 O LEU A 14 -9.252 0.910 1.371 1.00 0.00 O ATOM 247 CB LEU A 14 -6.039 1.249 1.776 1.00 0.00 C ATOM 248 CG LEU A 14 -6.768 2.199 2.732 1.00 0.00 C ATOM 249 CD1 LEU A 14 -7.646 3.161 1.928 1.00 0.00 C ATOM 250 CD2 LEU A 14 -7.639 1.397 3.708 1.00 0.00 C ATOM 0 H LEU A 14 -5.260 -0.254 0.107 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.274 -0.510 2.126 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.175 0.812 2.277 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.662 1.806 0.918 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.032 2.768 3.300 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.164 3.836 2.609 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.022 3.740 1.247 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.378 2.592 1.354 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.153 2.081 4.383 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.374 0.819 3.149 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.009 0.721 4.286 1.00 0.00 H new ATOM 262 N HIS A 15 -8.238 0.959 -0.571 1.00 0.00 N ATOM 263 CA HIS A 15 -9.439 1.501 -1.251 1.00 0.00 C ATOM 264 C HIS A 15 -10.353 0.355 -1.660 1.00 0.00 C ATOM 265 O HIS A 15 -11.560 0.423 -1.548 1.00 0.00 O ATOM 266 CB HIS A 15 -8.890 2.214 -2.478 1.00 0.00 C ATOM 267 CG HIS A 15 -9.766 3.388 -2.807 1.00 0.00 C ATOM 268 ND1 HIS A 15 -9.640 4.730 -2.549 1.00 0.00 N flip ATOM 269 CD2 HIS A 15 -10.958 3.244 -3.496 1.00 0.00 C flip ATOM 270 CE1 HIS A 15 -10.737 5.411 -3.070 1.00 0.00 C flip ATOM 271 NE2 HIS A 15 -11.500 4.468 -3.629 1.00 0.00 N flip ATOM 0 H HIS A 15 -7.431 0.808 -1.177 1.00 0.00 H new ATOM 0 HA HIS A 15 -10.024 2.168 -0.618 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.870 2.549 -2.291 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.851 1.527 -3.324 1.00 0.00 H new ATOM 0 HD1 HIS A 15 -8.862 5.162 -2.052 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -11.377 2.318 -3.860 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.929 6.473 -3.031 1.00 0.00 H new ATOM 279 N SER A 16 -9.766 -0.696 -2.132 1.00 0.00 N ATOM 280 CA SER A 16 -10.566 -1.878 -2.561 1.00 0.00 C ATOM 281 C SER A 16 -11.579 -2.231 -1.481 1.00 0.00 C ATOM 282 O SER A 16 -12.704 -2.601 -1.756 1.00 0.00 O ATOM 283 CB SER A 16 -9.549 -3.005 -2.740 1.00 0.00 C ATOM 284 OG SER A 16 -10.106 -4.221 -2.258 1.00 0.00 O ATOM 0 H SER A 16 -8.757 -0.795 -2.243 1.00 0.00 H new ATOM 0 HA SER A 16 -11.125 -1.694 -3.478 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.282 -3.106 -3.792 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.632 -2.772 -2.199 1.00 0.00 H new ATOM 0 HG SER A 16 -9.457 -4.946 -2.373 1.00 0.00 H new ATOM 290 N ALA A 17 -11.184 -2.104 -0.255 1.00 0.00 N ATOM 291 CA ALA A 17 -12.111 -2.414 0.868 1.00 0.00 C ATOM 292 C ALA A 17 -12.975 -1.194 1.168 1.00 0.00 C ATOM 293 O ALA A 17 -14.040 -1.292 1.744 1.00 0.00 O ATOM 294 CB ALA A 17 -11.210 -2.748 2.056 1.00 0.00 C ATOM 0 H ALA A 17 -10.253 -1.797 0.026 1.00 0.00 H new ATOM 0 HA ALA A 17 -12.785 -3.239 0.638 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.825 -2.988 2.923 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.583 -3.605 1.808 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.578 -1.890 2.286 1.00 0.00 H new ATOM 300 N LYS A 18 -12.521 -0.045 0.765 1.00 0.00 N ATOM 301 CA LYS A 18 -13.309 1.197 1.003 1.00 0.00 C ATOM 302 C LYS A 18 -14.319 1.397 -0.126 1.00 0.00 C ATOM 303 O LYS A 18 -15.196 2.234 -0.052 1.00 0.00 O ATOM 304 CB LYS A 18 -12.284 2.330 1.018 1.00 0.00 C ATOM 305 CG LYS A 18 -12.654 3.324 2.118 1.00 0.00 C ATOM 306 CD LYS A 18 -11.968 4.665 1.851 1.00 0.00 C ATOM 307 CE LYS A 18 -12.090 5.549 3.092 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.610 4.693 4.212 1.00 0.00 N ATOM 0 H LYS A 18 -11.635 0.091 0.279 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.874 1.156 1.934 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.285 1.931 1.192 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.263 2.831 0.050 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.735 3.458 2.152 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.350 2.936 3.090 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.918 4.507 1.604 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.426 5.157 0.993 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.487 6.452 2.996 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.120 5.869 3.251 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.168 5.290 4.940 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.414 4.180 4.626 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.912 4.010 3.853 1.00 0.00 H new ATOM 322 N LYS A 19 -14.192 0.633 -1.171 1.00 0.00 N ATOM 323 CA LYS A 19 -15.133 0.761 -2.321 1.00 0.00 C ATOM 324 C LYS A 19 -15.521 -0.628 -2.834 1.00 0.00 C ATOM 325 O LYS A 19 -16.188 -0.767 -3.841 1.00 0.00 O ATOM 326 CB LYS A 19 -14.342 1.523 -3.385 1.00 0.00 C ATOM 327 CG LYS A 19 -15.288 2.400 -4.209 1.00 0.00 C ATOM 328 CD LYS A 19 -14.507 3.051 -5.353 1.00 0.00 C ATOM 329 CE LYS A 19 -15.286 4.254 -5.888 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.244 5.200 -6.378 1.00 0.00 N ATOM 0 H LYS A 19 -13.472 -0.081 -1.281 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.057 1.272 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.580 2.141 -2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.823 0.821 -4.037 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.105 1.799 -4.607 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.735 3.167 -3.576 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.525 3.368 -5.002 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.342 2.328 -6.152 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.962 3.961 -6.691 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.896 4.708 -5.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.701 6.052 -6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.619 5.467 -5.591 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.683 4.743 -7.125 1.00 0.00 H new ATOM 344 N PHE A 20 -15.104 -1.658 -2.148 1.00 0.00 N ATOM 345 CA PHE A 20 -15.441 -3.039 -2.591 1.00 0.00 C ATOM 346 C PHE A 20 -15.175 -4.030 -1.455 1.00 0.00 C ATOM 347 O PHE A 20 -14.939 -5.199 -1.689 1.00 0.00 O ATOM 348 CB PHE A 20 -14.509 -3.312 -3.771 1.00 0.00 C ATOM 349 CG PHE A 20 -15.298 -3.922 -4.903 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.949 -3.094 -5.824 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.379 -5.313 -5.030 1.00 0.00 C ATOM 352 CE1 PHE A 20 -16.683 -3.659 -6.875 1.00 0.00 C ATOM 353 CE2 PHE A 20 -16.112 -5.878 -6.080 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.765 -5.051 -7.002 1.00 0.00 C ATOM 0 H PHE A 20 -14.543 -1.601 -1.298 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.490 -3.144 -2.869 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.039 -2.385 -4.099 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.708 -3.986 -3.467 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -15.886 -2.020 -5.725 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.876 -5.951 -4.318 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.185 -3.021 -7.587 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.174 -6.952 -6.179 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.332 -5.487 -7.811 1.00 0.00 H new HETATM 364 N NH2 A 21 -15.197 -3.605 -0.222 1.00 0.00 N TER 367 NH2 A 21