USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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= -0.238 (180deg=-2.39!) 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+ -121:sc= -0.022 (180deg=-0.268) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) 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+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -15.627 6.192 2.540 1.00 0.00 N ATOM 2 CA LYS A 1 -14.651 6.626 1.500 1.00 0.00 C ATOM 3 C LYS A 1 -14.596 5.599 0.367 1.00 0.00 C ATOM 4 O LYS A 1 -14.837 4.424 0.569 1.00 0.00 O ATOM 5 CB LYS A 1 -13.305 6.700 2.223 1.00 0.00 C ATOM 6 CG LYS A 1 -13.040 5.379 2.950 1.00 0.00 C ATOM 7 CD LYS A 1 -12.828 5.650 4.441 1.00 0.00 C ATOM 8 CE LYS A 1 -11.634 4.835 4.945 1.00 0.00 C ATOM 9 NZ LYS A 1 -10.692 5.842 5.508 1.00 0.00 N ATOM 0 H1 LYS A 1 -15.274 6.461 3.481 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.544 6.653 2.369 1.00 0.00 H new ATOM 0 H3 LYS A 1 -15.745 5.160 2.496 1.00 0.00 H new ATOM 0 HA LYS A 1 -14.924 7.581 1.051 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -12.507 6.900 1.508 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -13.308 7.525 2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.880 4.699 2.809 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -12.161 4.890 2.530 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.652 6.713 4.607 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -13.725 5.385 5.001 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -11.940 4.113 5.703 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -11.171 4.270 4.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -9.847 5.360 5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -10.413 6.511 4.762 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -11.158 6.359 6.281 1.00 0.00 H new ATOM 25 N ALA A 2 -14.279 6.030 -0.823 1.00 0.00 N ATOM 26 CA ALA A 2 -14.206 5.077 -1.967 1.00 0.00 C ATOM 27 C ALA A 2 -12.915 4.261 -1.888 1.00 0.00 C ATOM 28 O ALA A 2 -11.887 4.658 -2.401 1.00 0.00 O ATOM 29 CB ALA A 2 -14.209 5.955 -3.218 1.00 0.00 C ATOM 0 H ALA A 2 -14.067 7.001 -1.053 1.00 0.00 H new ATOM 0 HA ALA A 2 -15.033 4.367 -1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.157 5.324 -4.105 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -15.125 6.546 -3.246 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -13.347 6.622 -3.196 1.00 0.00 H new ATOM 35 N LYS A 3 -12.955 3.125 -1.249 1.00 0.00 N ATOM 36 CA LYS A 3 -11.724 2.293 -1.140 1.00 0.00 C ATOM 37 C LYS A 3 -12.085 0.809 -1.042 1.00 0.00 C ATOM 38 O LYS A 3 -12.948 0.415 -0.282 1.00 0.00 O ATOM 39 CB LYS A 3 -11.039 2.761 0.145 1.00 0.00 C ATOM 40 CG LYS A 3 -10.283 4.065 -0.119 1.00 0.00 C ATOM 41 CD LYS A 3 -9.347 4.361 1.056 1.00 0.00 C ATOM 42 CE LYS A 3 -7.898 4.380 0.565 1.00 0.00 C ATOM 43 NZ LYS A 3 -7.294 5.584 1.202 1.00 0.00 N ATOM 0 H LYS A 3 -13.784 2.738 -0.799 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.079 2.403 -2.012 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -11.780 2.912 0.930 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -10.350 1.995 0.501 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.710 3.985 -1.043 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.988 4.886 -0.252 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -9.602 5.321 1.505 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -9.469 3.604 1.831 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -7.370 3.472 0.856 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.850 4.442 -0.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.298 5.667 0.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -7.813 6.433 0.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -7.348 5.493 2.237 1.00 0.00 H new ATOM 57 N LEU A 4 -11.419 -0.017 -1.801 1.00 0.00 N ATOM 58 CA LEU A 4 -11.704 -1.480 -1.755 1.00 0.00 C ATOM 59 C LEU A 4 -10.391 -2.255 -1.601 1.00 0.00 C ATOM 60 O LEU A 4 -10.366 -3.470 -1.635 1.00 0.00 O ATOM 61 CB LEU A 4 -12.363 -1.805 -3.097 1.00 0.00 C ATOM 62 CG LEU A 4 -13.763 -1.190 -3.147 1.00 0.00 C ATOM 63 CD1 LEU A 4 -13.917 -0.378 -4.434 1.00 0.00 C ATOM 64 CD2 LEU A 4 -14.812 -2.306 -3.120 1.00 0.00 C ATOM 0 H LEU A 4 -10.686 0.259 -2.454 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.345 -1.753 -0.917 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -11.756 -1.417 -3.915 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.425 -2.885 -3.231 1.00 0.00 H new ATOM 0 HG LEU A 4 -13.904 -0.537 -2.286 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -14.914 0.061 -4.470 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -13.170 0.416 -4.455 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.776 -1.031 -5.295 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -15.810 -1.868 -3.156 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.671 -2.959 -3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -14.703 -2.886 -2.204 1.00 0.00 H new ATOM 76 N PHE A 5 -9.298 -1.556 -1.434 1.00 0.00 N ATOM 77 CA PHE A 5 -7.985 -2.237 -1.278 1.00 0.00 C ATOM 78 C PHE A 5 -7.614 -2.322 0.203 1.00 0.00 C ATOM 79 O PHE A 5 -7.179 -1.359 0.803 1.00 0.00 O ATOM 80 CB PHE A 5 -7.003 -1.342 -2.031 1.00 0.00 C ATOM 81 CG PHE A 5 -6.881 -1.811 -3.463 1.00 0.00 C ATOM 82 CD1 PHE A 5 -7.936 -2.508 -4.064 1.00 0.00 C ATOM 83 CD2 PHE A 5 -5.715 -1.544 -4.190 1.00 0.00 C ATOM 84 CE1 PHE A 5 -7.825 -2.939 -5.391 1.00 0.00 C ATOM 85 CE2 PHE A 5 -5.604 -1.976 -5.517 1.00 0.00 C ATOM 86 CZ PHE A 5 -6.659 -2.672 -6.118 1.00 0.00 C ATOM 0 H PHE A 5 -9.262 -0.537 -1.399 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.988 -3.258 -1.661 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.345 -0.308 -2.005 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.027 -1.367 -1.546 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -8.836 -2.713 -3.503 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -4.901 -1.005 -3.727 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.639 -3.477 -5.854 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -4.704 -1.772 -6.077 1.00 0.00 H new ATOM 0 HZ PHE A 5 -6.574 -3.003 -7.142 1.00 0.00 H new ATOM 96 N LYS A 6 -7.785 -3.470 0.795 1.00 0.00 N ATOM 97 CA LYS A 6 -7.448 -3.626 2.238 1.00 0.00 C ATOM 98 C LYS A 6 -6.566 -4.859 2.434 1.00 0.00 C ATOM 99 O LYS A 6 -6.374 -5.332 3.537 1.00 0.00 O ATOM 100 CB LYS A 6 -8.794 -3.811 2.937 1.00 0.00 C ATOM 101 CG LYS A 6 -9.164 -2.530 3.687 1.00 0.00 C ATOM 102 CD LYS A 6 -9.448 -2.863 5.153 1.00 0.00 C ATOM 103 CE LYS A 6 -9.887 -1.596 5.892 1.00 0.00 C ATOM 104 NZ LYS A 6 -10.372 -2.074 7.216 1.00 0.00 N ATOM 0 H LYS A 6 -8.145 -4.310 0.341 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.898 -2.773 2.635 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.565 -4.051 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.742 -4.649 3.632 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -8.351 -1.807 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.040 -2.069 3.231 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.226 -3.623 5.220 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.556 -3.279 5.621 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -9.059 -0.897 6.004 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.674 -1.074 5.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -10.691 -1.262 7.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.165 -2.733 7.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -9.599 -2.561 7.714 1.00 0.00 H new ATOM 118 N LYS A 7 -6.029 -5.384 1.368 1.00 0.00 N ATOM 119 CA LYS A 7 -5.158 -6.590 1.488 1.00 0.00 C ATOM 120 C LYS A 7 -4.443 -6.855 0.160 1.00 0.00 C ATOM 121 O LYS A 7 -4.953 -7.540 -0.704 1.00 0.00 O ATOM 122 CB LYS A 7 -6.106 -7.745 1.832 1.00 0.00 C ATOM 123 CG LYS A 7 -7.406 -7.614 1.031 1.00 0.00 C ATOM 124 CD LYS A 7 -8.409 -8.668 1.504 1.00 0.00 C ATOM 125 CE LYS A 7 -9.560 -7.981 2.241 1.00 0.00 C ATOM 126 NZ LYS A 7 -10.360 -7.319 1.173 1.00 0.00 N ATOM 0 H LYS A 7 -6.155 -5.032 0.419 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.386 -6.466 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -5.627 -8.698 1.609 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.325 -7.740 2.900 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.825 -6.616 1.159 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.204 -7.741 -0.033 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.792 -9.229 0.652 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.917 -9.384 2.162 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -10.161 -8.703 2.795 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.188 -7.255 2.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.401 -6.296 1.354 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.914 -7.490 0.249 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -11.324 -7.709 1.170 1.00 0.00 H new ATOM 140 N ILE A 8 -3.269 -6.310 -0.011 1.00 0.00 N ATOM 141 CA ILE A 8 -2.524 -6.522 -1.286 1.00 0.00 C ATOM 142 C ILE A 8 -1.110 -7.029 -0.999 1.00 0.00 C ATOM 143 O ILE A 8 -0.364 -7.364 -1.899 1.00 0.00 O ATOM 144 CB ILE A 8 -2.467 -5.143 -1.941 1.00 0.00 C ATOM 145 CG1 ILE A 8 -3.826 -4.449 -1.798 1.00 0.00 C ATOM 146 CG2 ILE A 8 -2.122 -5.297 -3.423 1.00 0.00 C ATOM 147 CD1 ILE A 8 -3.868 -3.210 -2.694 1.00 0.00 C ATOM 0 H ILE A 8 -2.793 -5.727 0.677 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.005 -7.264 -1.924 1.00 0.00 H new ATOM 0 HB ILE A 8 -1.702 -4.540 -1.452 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -4.627 -5.136 -2.073 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -3.992 -4.164 -0.759 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -2.081 -4.314 -3.891 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -1.153 -5.787 -3.522 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -2.885 -5.901 -3.913 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -4.835 -2.719 -2.590 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -3.077 -2.520 -2.399 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -3.721 -3.507 -3.732 1.00 0.00 H new ATOM 159 N GLY A 9 -0.736 -7.084 0.245 1.00 0.00 N ATOM 160 CA GLY A 9 0.630 -7.564 0.595 1.00 0.00 C ATOM 161 C GLY A 9 1.483 -6.377 1.035 1.00 0.00 C ATOM 162 O GLY A 9 1.936 -5.588 0.230 1.00 0.00 O ATOM 0 H GLY A 9 -1.318 -6.817 1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.575 -8.303 1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.086 -8.056 -0.264 1.00 0.00 H new ATOM 166 N ILE A 10 1.699 -6.247 2.309 1.00 0.00 N ATOM 167 CA ILE A 10 2.520 -5.110 2.823 1.00 0.00 C ATOM 168 C ILE A 10 4.011 -5.442 2.733 1.00 0.00 C ATOM 169 O ILE A 10 4.858 -4.641 3.076 1.00 0.00 O ATOM 170 CB ILE A 10 2.103 -4.956 4.281 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.583 -4.781 4.363 1.00 0.00 C ATOM 172 CG2 ILE A 10 2.795 -3.730 4.883 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.174 -4.503 5.812 1.00 0.00 C ATOM 0 H ILE A 10 1.343 -6.880 3.025 1.00 0.00 H new ATOM 0 HA ILE A 10 2.363 -4.198 2.247 1.00 0.00 H new ATOM 0 HB ILE A 10 2.394 -5.846 4.839 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.267 -3.959 3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.084 -5.679 4.000 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.497 -3.619 5.926 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.876 -3.858 4.826 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.505 -2.839 4.326 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.907 -4.379 5.867 1.00 0.00 H new ATOM 0 HD12 ILE A 10 0.476 -5.339 6.442 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.662 -3.592 6.159 1.00 0.00 H new ATOM 185 N GLY A 11 4.335 -6.617 2.280 1.00 0.00 N ATOM 186 CA GLY A 11 5.768 -7.010 2.170 1.00 0.00 C ATOM 187 C GLY A 11 6.547 -5.925 1.439 1.00 0.00 C ATOM 188 O GLY A 11 7.161 -5.066 2.038 1.00 0.00 O ATOM 0 H GLY A 11 3.668 -7.327 1.979 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.189 -7.166 3.163 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.855 -7.956 1.635 1.00 0.00 H new ATOM 192 N LYS A 12 6.527 -5.971 0.145 1.00 0.00 N ATOM 193 CA LYS A 12 7.269 -4.955 -0.660 1.00 0.00 C ATOM 194 C LYS A 12 6.785 -3.543 -0.322 1.00 0.00 C ATOM 195 O LYS A 12 7.426 -2.561 -0.647 1.00 0.00 O ATOM 196 CB LYS A 12 6.957 -5.297 -2.116 1.00 0.00 C ATOM 197 CG LYS A 12 5.446 -5.244 -2.342 1.00 0.00 C ATOM 198 CD LYS A 12 5.153 -4.514 -3.655 1.00 0.00 C ATOM 199 CE LYS A 12 5.841 -5.246 -4.809 1.00 0.00 C ATOM 200 NZ LYS A 12 4.849 -6.255 -5.271 1.00 0.00 N ATOM 0 H LYS A 12 6.026 -6.672 -0.402 1.00 0.00 H new ATOM 0 HA LYS A 12 8.340 -4.975 -0.457 1.00 0.00 H new ATOM 0 HB2 LYS A 12 7.459 -4.594 -2.781 1.00 0.00 H new ATOM 0 HB3 LYS A 12 7.336 -6.290 -2.356 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.037 -6.254 -2.375 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.961 -4.731 -1.512 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.078 -4.470 -3.827 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.509 -3.485 -3.599 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.106 -4.557 -5.611 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.764 -5.722 -4.480 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.249 -6.798 -6.063 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 4.621 -6.901 -4.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.983 -5.772 -5.585 1.00 0.00 H new ATOM 214 N PHE A 13 5.669 -3.428 0.341 1.00 0.00 N ATOM 215 CA PHE A 13 5.166 -2.082 0.706 1.00 0.00 C ATOM 216 C PHE A 13 6.231 -1.354 1.509 1.00 0.00 C ATOM 217 O PHE A 13 6.455 -0.170 1.355 1.00 0.00 O ATOM 218 CB PHE A 13 3.940 -2.366 1.557 1.00 0.00 C ATOM 219 CG PHE A 13 2.925 -1.264 1.376 1.00 0.00 C ATOM 220 CD1 PHE A 13 2.521 -0.890 0.089 1.00 0.00 C ATOM 221 CD2 PHE A 13 2.386 -0.616 2.494 1.00 0.00 C ATOM 222 CE1 PHE A 13 1.580 0.131 -0.081 1.00 0.00 C ATOM 223 CE2 PHE A 13 1.444 0.406 2.324 1.00 0.00 C ATOM 224 CZ PHE A 13 1.041 0.780 1.036 1.00 0.00 C ATOM 0 H PHE A 13 5.086 -4.208 0.644 1.00 0.00 H new ATOM 0 HA PHE A 13 4.928 -1.454 -0.153 1.00 0.00 H new ATOM 0 HB2 PHE A 13 3.504 -3.324 1.274 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.224 -2.442 2.607 1.00 0.00 H new ATOM 0 HD1 PHE A 13 2.936 -1.390 -0.773 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.697 -0.904 3.487 1.00 0.00 H new ATOM 0 HE1 PHE A 13 1.269 0.419 -1.075 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.028 0.906 3.186 1.00 0.00 H new ATOM 0 HZ PHE A 13 0.315 1.569 0.905 1.00 0.00 H new ATOM 234 N LEU A 14 6.897 -2.073 2.355 1.00 0.00 N ATOM 235 CA LEU A 14 7.976 -1.457 3.178 1.00 0.00 C ATOM 236 C LEU A 14 8.971 -0.757 2.259 1.00 0.00 C ATOM 237 O LEU A 14 9.642 0.182 2.638 1.00 0.00 O ATOM 238 CB LEU A 14 8.646 -2.622 3.909 1.00 0.00 C ATOM 239 CG LEU A 14 7.703 -3.170 4.981 1.00 0.00 C ATOM 240 CD1 LEU A 14 7.525 -4.678 4.783 1.00 0.00 C ATOM 241 CD2 LEU A 14 8.300 -2.908 6.366 1.00 0.00 C ATOM 0 H LEU A 14 6.744 -3.068 2.518 1.00 0.00 H new ATOM 0 HA LEU A 14 7.596 -0.715 3.880 1.00 0.00 H new ATOM 0 HB2 LEU A 14 8.903 -3.409 3.200 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.578 -2.289 4.366 1.00 0.00 H new ATOM 0 HG LEU A 14 6.735 -2.675 4.900 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.853 -5.068 5.547 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.102 -4.868 3.796 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.493 -5.172 4.864 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.629 -3.298 7.131 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.267 -3.404 6.445 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.429 -1.835 6.509 1.00 0.00 H new ATOM 253 N HIS A 15 9.054 -1.209 1.044 1.00 0.00 N ATOM 254 CA HIS A 15 9.988 -0.581 0.070 1.00 0.00 C ATOM 255 C HIS A 15 9.482 0.802 -0.296 1.00 0.00 C ATOM 256 O HIS A 15 10.213 1.773 -0.307 1.00 0.00 O ATOM 257 CB HIS A 15 9.957 -1.497 -1.149 1.00 0.00 C ATOM 258 CG HIS A 15 11.241 -1.355 -1.918 1.00 0.00 C ATOM 259 ND1 HIS A 15 11.419 -0.374 -2.880 1.00 0.00 N ATOM 260 CD2 HIS A 15 12.420 -2.059 -1.878 1.00 0.00 C ATOM 261 CE1 HIS A 15 12.662 -0.511 -3.374 1.00 0.00 C ATOM 262 NE2 HIS A 15 13.316 -1.524 -2.798 1.00 0.00 N ATOM 0 H HIS A 15 8.512 -1.992 0.679 1.00 0.00 H new ATOM 0 HA HIS A 15 10.997 -0.467 0.467 1.00 0.00 H new ATOM 0 HB2 HIS A 15 9.821 -2.532 -0.836 1.00 0.00 H new ATOM 0 HB3 HIS A 15 9.110 -1.243 -1.786 1.00 0.00 H new ATOM 0 HD2 HIS A 15 12.621 -2.900 -1.231 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.081 0.121 -4.143 1.00 0.00 H new ATOM 0 HE2 HIS A 15 14.267 -1.837 -2.991 1.00 0.00 H new ATOM 270 N SER A 16 8.224 0.890 -0.580 1.00 0.00 N ATOM 271 CA SER A 16 7.633 2.210 -0.937 1.00 0.00 C ATOM 272 C SER A 16 7.773 3.164 0.246 1.00 0.00 C ATOM 273 O SER A 16 7.617 4.362 0.119 1.00 0.00 O ATOM 274 CB SER A 16 6.161 1.928 -1.240 1.00 0.00 C ATOM 275 OG SER A 16 5.774 2.651 -2.401 1.00 0.00 O ATOM 0 H SER A 16 7.571 0.106 -0.582 1.00 0.00 H new ATOM 0 HA SER A 16 8.128 2.675 -1.790 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.008 0.860 -1.395 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.541 2.220 -0.392 1.00 0.00 H new ATOM 0 HG SER A 16 4.831 2.471 -2.599 1.00 0.00 H new ATOM 281 N ALA A 17 8.085 2.634 1.392 1.00 0.00 N ATOM 282 CA ALA A 17 8.262 3.494 2.592 1.00 0.00 C ATOM 283 C ALA A 17 9.646 4.120 2.557 1.00 0.00 C ATOM 284 O ALA A 17 9.838 5.271 2.894 1.00 0.00 O ATOM 285 CB ALA A 17 8.130 2.548 3.781 1.00 0.00 C ATOM 0 H ALA A 17 8.226 1.636 1.551 1.00 0.00 H new ATOM 0 HA ALA A 17 7.535 4.305 2.644 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.249 3.109 4.708 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.146 2.079 3.765 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.900 1.779 3.721 1.00 0.00 H new ATOM 291 N LYS A 18 10.606 3.363 2.131 1.00 0.00 N ATOM 292 CA LYS A 18 11.990 3.893 2.040 1.00 0.00 C ATOM 293 C LYS A 18 12.056 4.916 0.913 1.00 0.00 C ATOM 294 O LYS A 18 12.959 5.725 0.837 1.00 0.00 O ATOM 295 CB LYS A 18 12.865 2.681 1.721 1.00 0.00 C ATOM 296 CG LYS A 18 12.970 1.786 2.956 1.00 0.00 C ATOM 297 CD LYS A 18 14.415 1.781 3.459 1.00 0.00 C ATOM 298 CE LYS A 18 14.450 1.333 4.923 1.00 0.00 C ATOM 299 NZ LYS A 18 14.845 2.548 5.689 1.00 0.00 N ATOM 0 H LYS A 18 10.494 2.392 1.839 1.00 0.00 H new ATOM 0 HA LYS A 18 12.316 4.387 2.955 1.00 0.00 H new ATOM 0 HB2 LYS A 18 12.439 2.121 0.889 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.857 3.008 1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 18 12.302 2.147 3.738 1.00 0.00 H new ATOM 0 HG3 LYS A 18 12.655 0.772 2.711 1.00 0.00 H new ATOM 0 HD2 LYS A 18 15.020 1.111 2.849 1.00 0.00 H new ATOM 0 HD3 LYS A 18 14.847 2.777 3.363 1.00 0.00 H new ATOM 0 HE2 LYS A 18 13.477 0.962 5.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 15.165 0.523 5.071 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 14.891 2.320 6.703 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 15.778 2.874 5.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 14.143 3.299 5.535 1.00 0.00 H new ATOM 313 N LYS A 19 11.090 4.885 0.042 1.00 0.00 N ATOM 314 CA LYS A 19 11.072 5.856 -1.088 1.00 0.00 C ATOM 315 C LYS A 19 10.397 7.151 -0.649 1.00 0.00 C ATOM 316 O LYS A 19 10.537 8.185 -1.272 1.00 0.00 O ATOM 317 CB LYS A 19 10.261 5.177 -2.191 1.00 0.00 C ATOM 318 CG LYS A 19 11.150 4.947 -3.414 1.00 0.00 C ATOM 319 CD LYS A 19 11.894 6.238 -3.761 1.00 0.00 C ATOM 320 CE LYS A 19 11.978 6.387 -5.283 1.00 0.00 C ATOM 321 NZ LYS A 19 13.290 5.790 -5.668 1.00 0.00 N ATOM 0 H LYS A 19 10.310 4.229 0.062 1.00 0.00 H new ATOM 0 HA LYS A 19 12.075 6.114 -1.427 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.865 4.227 -1.833 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.406 5.797 -2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.863 4.148 -3.212 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.544 4.626 -4.261 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.377 7.095 -3.329 1.00 0.00 H new ATOM 0 HD3 LYS A 19 12.895 6.220 -3.331 1.00 0.00 H new ATOM 0 HE2 LYS A 19 11.153 5.872 -5.774 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.921 7.435 -5.579 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.413 5.858 -6.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.059 6.305 -5.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 13.314 4.790 -5.382 1.00 0.00 H new ATOM 335 N PHE A 20 9.655 7.094 0.415 1.00 0.00 N ATOM 336 CA PHE A 20 8.952 8.309 0.901 1.00 0.00 C ATOM 337 C PHE A 20 9.473 8.705 2.286 1.00 0.00 C ATOM 338 O PHE A 20 8.868 8.394 3.293 1.00 0.00 O ATOM 339 CB PHE A 20 7.488 7.886 0.973 1.00 0.00 C ATOM 340 CG PHE A 20 6.600 9.077 0.711 1.00 0.00 C ATOM 341 CD1 PHE A 20 6.359 9.492 -0.604 1.00 0.00 C ATOM 342 CD2 PHE A 20 6.017 9.765 1.781 1.00 0.00 C ATOM 343 CE1 PHE A 20 5.534 10.596 -0.850 1.00 0.00 C ATOM 344 CE2 PHE A 20 5.191 10.869 1.535 1.00 0.00 C ATOM 345 CZ PHE A 20 4.950 11.285 0.220 1.00 0.00 C ATOM 0 H PHE A 20 9.503 6.254 0.973 1.00 0.00 H new ATOM 0 HA PHE A 20 9.103 9.174 0.256 1.00 0.00 H new ATOM 0 HB2 PHE A 20 7.289 7.104 0.240 1.00 0.00 H new ATOM 0 HB3 PHE A 20 7.269 7.466 1.955 1.00 0.00 H new ATOM 0 HD1 PHE A 20 6.810 8.960 -1.429 1.00 0.00 H new ATOM 0 HD2 PHE A 20 6.204 9.445 2.795 1.00 0.00 H new ATOM 0 HE1 PHE A 20 5.348 10.916 -1.865 1.00 0.00 H new ATOM 0 HE2 PHE A 20 4.740 11.400 2.360 1.00 0.00 H new ATOM 0 HZ PHE A 20 4.314 12.137 0.031 1.00 0.00 H new HETATM 355 N NH2 A 21 10.584 9.385 2.378 1.00 0.00 N TER 358 NH2 A 21