USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 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+ 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+ 169:sc= -0.0401 (180deg=-0.163) USER MOD Single : A 7 LYS NZ :NH3+ -177:sc= 0.329 (180deg=0.308) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0696 K(o=-0.07,f=-0.72) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.204 (180deg=-1.72!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 16.059 3.349 -10.433 1.00 0.00 N ATOM 2 CA LYS A 1 14.885 2.851 -9.653 1.00 0.00 C ATOM 3 C LYS A 1 15.318 2.472 -8.234 1.00 0.00 C ATOM 4 O LYS A 1 15.544 1.317 -7.934 1.00 0.00 O ATOM 5 CB LYS A 1 14.393 1.613 -10.407 1.00 0.00 C ATOM 6 CG LYS A 1 12.888 1.450 -10.195 1.00 0.00 C ATOM 7 CD LYS A 1 12.192 1.334 -11.552 1.00 0.00 C ATOM 8 CE LYS A 1 11.243 0.133 -11.538 1.00 0.00 C ATOM 9 NZ LYS A 1 11.872 -0.865 -12.448 1.00 0.00 N ATOM 0 H1 LYS A 1 15.754 3.603 -11.394 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.458 4.187 -9.963 1.00 0.00 H new ATOM 0 H3 LYS A 1 16.783 2.604 -10.485 1.00 0.00 H new ATOM 0 HA LYS A 1 14.105 3.607 -9.561 1.00 0.00 H new ATOM 0 HB2 LYS A 1 14.613 1.711 -11.470 1.00 0.00 H new ATOM 0 HB3 LYS A 1 14.919 0.726 -10.053 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.688 0.562 -9.595 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.493 2.303 -9.643 1.00 0.00 H new ATOM 0 HD2 LYS A 1 11.637 2.247 -11.767 1.00 0.00 H new ATOM 0 HD3 LYS A 1 12.932 1.217 -12.343 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.129 -0.268 -10.531 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.248 0.412 -11.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 11.279 -1.718 -12.491 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 11.962 -0.458 -13.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 12.815 -1.117 -12.089 1.00 0.00 H new ATOM 25 N ALA A 2 15.434 3.434 -7.361 1.00 0.00 N ATOM 26 CA ALA A 2 15.851 3.122 -5.964 1.00 0.00 C ATOM 27 C ALA A 2 14.774 3.576 -4.978 1.00 0.00 C ATOM 28 O ALA A 2 15.038 4.314 -4.050 1.00 0.00 O ATOM 29 CB ALA A 2 17.144 3.909 -5.751 1.00 0.00 C ATOM 0 H ALA A 2 15.259 4.420 -7.553 1.00 0.00 H new ATOM 0 HA ALA A 2 15.996 2.054 -5.804 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.516 3.732 -4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 2 17.891 3.584 -6.475 1.00 0.00 H new ATOM 0 HB3 ALA A 2 16.948 4.973 -5.884 1.00 0.00 H new ATOM 35 N LYS A 3 13.560 3.139 -5.173 1.00 0.00 N ATOM 36 CA LYS A 3 12.463 3.545 -4.247 1.00 0.00 C ATOM 37 C LYS A 3 11.621 2.326 -3.863 1.00 0.00 C ATOM 38 O LYS A 3 11.562 1.348 -4.582 1.00 0.00 O ATOM 39 CB LYS A 3 11.629 4.551 -5.039 1.00 0.00 C ATOM 40 CG LYS A 3 12.466 5.803 -5.311 1.00 0.00 C ATOM 41 CD LYS A 3 12.156 6.866 -4.254 1.00 0.00 C ATOM 42 CE LYS A 3 10.920 7.663 -4.676 1.00 0.00 C ATOM 43 NZ LYS A 3 11.128 9.022 -4.104 1.00 0.00 N ATOM 0 H LYS A 3 13.280 2.519 -5.933 1.00 0.00 H new ATOM 0 HA LYS A 3 12.840 3.974 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.301 4.108 -5.979 1.00 0.00 H new ATOM 0 HB3 LYS A 3 10.731 4.815 -4.481 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.527 5.555 -5.292 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.247 6.190 -6.306 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.984 6.393 -3.287 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.009 7.534 -4.134 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.826 7.701 -5.761 1.00 0.00 H new ATOM 0 HE3 LYS A 3 10.007 7.208 -4.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.321 9.630 -4.350 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 11.208 8.955 -3.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.001 9.432 -4.492 1.00 0.00 H new ATOM 57 N LEU A 4 10.969 2.375 -2.735 1.00 0.00 N ATOM 58 CA LEU A 4 10.134 1.217 -2.306 1.00 0.00 C ATOM 59 C LEU A 4 8.746 1.696 -1.876 1.00 0.00 C ATOM 60 O LEU A 4 7.963 0.947 -1.326 1.00 0.00 O ATOM 61 CB LEU A 4 10.882 0.613 -1.117 1.00 0.00 C ATOM 62 CG LEU A 4 12.358 0.444 -1.479 1.00 0.00 C ATOM 63 CD1 LEU A 4 13.146 0.033 -0.233 1.00 0.00 C ATOM 64 CD2 LEU A 4 12.497 -0.639 -2.552 1.00 0.00 C ATOM 0 H LEU A 4 10.978 3.166 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 4 9.986 0.494 -3.108 1.00 0.00 H new ATOM 0 HB2 LEU A 4 10.782 1.258 -0.244 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.448 -0.351 -0.852 1.00 0.00 H new ATOM 0 HG LEU A 4 12.750 1.387 -1.860 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.198 -0.087 -0.491 1.00 0.00 H new ATOM 0 HD12 LEU A 4 13.046 0.804 0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 4 12.756 -0.910 0.149 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.549 -0.761 -2.812 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.106 -1.582 -2.170 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.936 -0.346 -3.439 1.00 0.00 H new ATOM 76 N PHE A 5 8.438 2.940 -2.120 1.00 0.00 N ATOM 77 CA PHE A 5 7.101 3.470 -1.722 1.00 0.00 C ATOM 78 C PHE A 5 6.074 3.218 -2.830 1.00 0.00 C ATOM 79 O PHE A 5 5.085 3.916 -2.940 1.00 0.00 O ATOM 80 CB PHE A 5 7.315 4.970 -1.526 1.00 0.00 C ATOM 81 CG PHE A 5 7.332 5.291 -0.051 1.00 0.00 C ATOM 82 CD1 PHE A 5 6.131 5.518 0.629 1.00 0.00 C ATOM 83 CD2 PHE A 5 8.550 5.364 0.636 1.00 0.00 C ATOM 84 CE1 PHE A 5 6.145 5.818 1.996 1.00 0.00 C ATOM 85 CE2 PHE A 5 8.566 5.664 2.003 1.00 0.00 C ATOM 86 CZ PHE A 5 7.363 5.891 2.684 1.00 0.00 C ATOM 0 H PHE A 5 9.053 3.613 -2.577 1.00 0.00 H new ATOM 0 HA PHE A 5 6.719 2.988 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.254 5.277 -1.986 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.521 5.529 -2.021 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.192 5.462 0.099 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.477 5.189 0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.217 5.993 2.520 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.506 5.720 2.533 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.375 6.122 3.739 1.00 0.00 H new ATOM 96 N LYS A 6 6.299 2.231 -3.653 1.00 0.00 N ATOM 97 CA LYS A 6 5.332 1.945 -4.753 1.00 0.00 C ATOM 98 C LYS A 6 5.480 0.498 -5.233 1.00 0.00 C ATOM 99 O LYS A 6 5.382 0.213 -6.410 1.00 0.00 O ATOM 100 CB LYS A 6 5.705 2.920 -5.871 1.00 0.00 C ATOM 101 CG LYS A 6 4.503 3.809 -6.197 1.00 0.00 C ATOM 102 CD LYS A 6 4.398 3.991 -7.712 1.00 0.00 C ATOM 103 CE LYS A 6 5.366 5.087 -8.163 1.00 0.00 C ATOM 104 NZ LYS A 6 6.540 4.359 -8.720 1.00 0.00 N ATOM 0 H LYS A 6 7.108 1.611 -3.613 1.00 0.00 H new ATOM 0 HA LYS A 6 4.298 2.066 -4.432 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.552 3.534 -5.565 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.015 2.370 -6.759 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.589 3.359 -5.810 1.00 0.00 H new ATOM 0 HG3 LYS A 6 4.612 4.778 -5.710 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.631 3.054 -8.218 1.00 0.00 H new ATOM 0 HD3 LYS A 6 3.377 4.257 -7.987 1.00 0.00 H new ATOM 0 HE2 LYS A 6 4.909 5.732 -8.913 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.657 5.725 -7.328 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.161 5.030 -9.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.067 3.907 -7.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.213 3.632 -9.387 1.00 0.00 H new ATOM 118 N LYS A 7 5.713 -0.419 -4.334 1.00 0.00 N ATOM 119 CA LYS A 7 5.865 -1.843 -4.750 1.00 0.00 C ATOM 120 C LYS A 7 5.442 -2.780 -3.614 1.00 0.00 C ATOM 121 O LYS A 7 6.266 -3.381 -2.956 1.00 0.00 O ATOM 122 CB LYS A 7 7.354 -2.008 -5.051 1.00 0.00 C ATOM 123 CG LYS A 7 7.677 -1.381 -6.409 1.00 0.00 C ATOM 124 CD LYS A 7 9.175 -1.511 -6.687 1.00 0.00 C ATOM 125 CE LYS A 7 9.909 -0.303 -6.103 1.00 0.00 C ATOM 126 NZ LYS A 7 11.296 -0.781 -5.845 1.00 0.00 N ATOM 0 H LYS A 7 5.804 -0.245 -3.333 1.00 0.00 H new ATOM 0 HA LYS A 7 5.242 -2.089 -5.610 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.948 -1.533 -4.270 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.619 -3.065 -5.055 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.106 -1.876 -7.195 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.385 -0.331 -6.415 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.559 -2.431 -6.246 1.00 0.00 H new ATOM 0 HD3 LYS A 7 9.352 -1.574 -7.761 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.904 0.536 -6.799 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.433 0.042 -5.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.847 -0.022 -5.396 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.267 -1.607 -5.214 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 11.744 -1.048 -6.745 1.00 0.00 H new ATOM 140 N ILE A 8 4.165 -2.911 -3.380 1.00 0.00 N ATOM 141 CA ILE A 8 3.698 -3.809 -2.287 1.00 0.00 C ATOM 142 C ILE A 8 2.674 -4.808 -2.836 1.00 0.00 C ATOM 143 O ILE A 8 2.899 -6.001 -2.841 1.00 0.00 O ATOM 144 CB ILE A 8 3.052 -2.879 -1.259 1.00 0.00 C ATOM 145 CG1 ILE A 8 3.944 -1.643 -1.067 1.00 0.00 C ATOM 146 CG2 ILE A 8 2.894 -3.625 0.070 1.00 0.00 C ATOM 147 CD1 ILE A 8 3.481 -0.846 0.156 1.00 0.00 C ATOM 0 H ILE A 8 3.426 -2.436 -3.898 1.00 0.00 H new ATOM 0 HA ILE A 8 4.508 -4.392 -1.849 1.00 0.00 H new ATOM 0 HB ILE A 8 2.069 -2.562 -1.609 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.982 -1.950 -0.939 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.905 -1.015 -1.957 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.434 -2.965 0.805 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.262 -4.501 -0.077 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.874 -3.941 0.429 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.120 0.028 0.284 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.450 -0.524 0.011 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.544 -1.474 1.045 1.00 0.00 H new ATOM 159 N GLY A 9 1.555 -4.328 -3.307 1.00 0.00 N ATOM 160 CA GLY A 9 0.524 -5.251 -3.865 1.00 0.00 C ATOM 161 C GLY A 9 -0.449 -5.674 -2.768 1.00 0.00 C ATOM 162 O GLY A 9 -1.529 -6.162 -3.033 1.00 0.00 O ATOM 0 H GLY A 9 1.310 -3.338 -3.330 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.018 -4.758 -4.672 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.005 -6.130 -4.294 1.00 0.00 H new ATOM 166 N ILE A 10 -0.075 -5.488 -1.538 1.00 0.00 N ATOM 167 CA ILE A 10 -0.976 -5.874 -0.416 1.00 0.00 C ATOM 168 C ILE A 10 -1.383 -4.636 0.382 1.00 0.00 C ATOM 169 O ILE A 10 -2.215 -4.699 1.266 1.00 0.00 O ATOM 170 CB ILE A 10 -0.148 -6.817 0.451 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.488 -7.887 -0.437 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.056 -7.478 1.491 1.00 0.00 C ATOM 173 CD1 ILE A 10 1.015 -9.031 0.432 1.00 0.00 C ATOM 0 H ILE A 10 0.818 -5.084 -1.257 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.894 -6.344 -0.768 1.00 0.00 H new ATOM 0 HB ILE A 10 0.636 -6.258 0.962 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.246 -8.266 -1.149 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.302 -7.454 -1.018 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.467 -8.153 2.112 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.510 -6.711 2.118 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.839 -8.042 0.984 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.468 -9.792 -0.204 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.762 -8.646 1.126 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.191 -9.471 0.994 1.00 0.00 H new ATOM 185 N GLY A 11 -0.803 -3.514 0.076 1.00 0.00 N ATOM 186 CA GLY A 11 -1.150 -2.268 0.812 1.00 0.00 C ATOM 187 C GLY A 11 -2.087 -1.420 -0.037 1.00 0.00 C ATOM 188 O GLY A 11 -3.290 -1.441 0.131 1.00 0.00 O ATOM 0 H GLY A 11 -0.100 -3.404 -0.655 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.625 -2.514 1.761 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.245 -1.707 1.045 1.00 0.00 H new ATOM 192 N LYS A 12 -1.535 -0.673 -0.940 1.00 0.00 N ATOM 193 CA LYS A 12 -2.364 0.201 -1.822 1.00 0.00 C ATOM 194 C LYS A 12 -3.680 -0.489 -2.200 1.00 0.00 C ATOM 195 O LYS A 12 -4.691 0.156 -2.394 1.00 0.00 O ATOM 196 CB LYS A 12 -1.507 0.432 -3.067 1.00 0.00 C ATOM 197 CG LYS A 12 -1.453 1.929 -3.378 1.00 0.00 C ATOM 198 CD LYS A 12 -1.663 2.149 -4.877 1.00 0.00 C ATOM 199 CE LYS A 12 -1.646 3.649 -5.184 1.00 0.00 C ATOM 200 NZ LYS A 12 -0.232 3.954 -5.545 1.00 0.00 N ATOM 0 H LYS A 12 -0.531 -0.625 -1.112 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.635 1.133 -1.327 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.500 0.047 -2.905 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.924 -0.112 -3.915 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.221 2.456 -2.812 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.491 2.340 -3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.880 1.643 -5.442 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -2.613 1.715 -5.189 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.323 3.892 -6.003 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.967 4.232 -4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.141 4.966 -5.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.389 3.719 -4.744 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 0.044 3.390 -6.374 1.00 0.00 H new ATOM 214 N PHE A 13 -3.680 -1.791 -2.307 1.00 0.00 N ATOM 215 CA PHE A 13 -4.939 -2.501 -2.673 1.00 0.00 C ATOM 216 C PHE A 13 -6.108 -1.942 -1.867 1.00 0.00 C ATOM 217 O PHE A 13 -6.809 -1.048 -2.301 1.00 0.00 O ATOM 218 CB PHE A 13 -4.696 -3.970 -2.322 1.00 0.00 C ATOM 219 CG PHE A 13 -5.952 -4.767 -2.593 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.864 -4.330 -3.563 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.205 -5.944 -1.878 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.027 -5.069 -3.816 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.367 -6.683 -2.132 1.00 0.00 C ATOM 224 CZ PHE A 13 -8.278 -6.244 -3.099 1.00 0.00 C ATOM 0 H PHE A 13 -2.868 -2.390 -2.158 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.188 -2.377 -3.727 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.868 -4.364 -2.912 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.413 -4.063 -1.273 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.670 -3.423 -4.116 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.503 -6.282 -1.130 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.729 -4.732 -4.564 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.560 -7.592 -1.581 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.176 -6.813 -3.292 1.00 0.00 H new ATOM 234 N LEU A 14 -6.318 -2.462 -0.697 1.00 0.00 N ATOM 235 CA LEU A 14 -7.437 -1.971 0.154 1.00 0.00 C ATOM 236 C LEU A 14 -7.145 -0.561 0.687 1.00 0.00 C ATOM 237 O LEU A 14 -7.927 0.005 1.425 1.00 0.00 O ATOM 238 CB LEU A 14 -7.555 -2.999 1.290 1.00 0.00 C ATOM 239 CG LEU A 14 -6.464 -2.806 2.357 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.094 -2.600 1.713 1.00 0.00 C ATOM 241 CD2 LEU A 14 -6.803 -1.601 3.236 1.00 0.00 C ATOM 0 H LEU A 14 -5.761 -3.212 -0.287 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.371 -1.884 -0.402 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -8.537 -2.914 1.756 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.484 -4.005 0.877 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.425 -3.708 2.968 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.343 -2.466 2.491 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.841 -3.472 1.110 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.120 -1.715 1.078 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.026 -1.470 3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.863 -0.705 2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.761 -1.768 3.728 1.00 0.00 H new ATOM 253 N HIS A 15 -6.035 0.017 0.312 1.00 0.00 N ATOM 254 CA HIS A 15 -5.710 1.390 0.787 1.00 0.00 C ATOM 255 C HIS A 15 -6.754 2.371 0.258 1.00 0.00 C ATOM 256 O HIS A 15 -7.370 3.106 1.004 1.00 0.00 O ATOM 257 CB HIS A 15 -4.340 1.694 0.185 1.00 0.00 C ATOM 258 CG HIS A 15 -3.636 2.725 1.026 1.00 0.00 C ATOM 259 ND1 HIS A 15 -4.315 3.752 1.661 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.311 2.901 1.340 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.406 4.494 2.320 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.168 4.018 2.157 1.00 0.00 N ATOM 0 H HIS A 15 -5.339 -0.404 -0.304 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.705 1.473 1.874 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.744 0.783 0.134 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.453 2.058 -0.836 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.503 2.269 1.004 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.647 5.367 2.908 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.304 4.393 2.548 1.00 0.00 H new ATOM 270 N SER A 16 -6.958 2.380 -1.032 1.00 0.00 N ATOM 271 CA SER A 16 -7.969 3.306 -1.623 1.00 0.00 C ATOM 272 C SER A 16 -9.360 2.957 -1.099 1.00 0.00 C ATOM 273 O SER A 16 -10.271 3.763 -1.119 1.00 0.00 O ATOM 274 CB SER A 16 -7.887 3.073 -3.131 1.00 0.00 C ATOM 275 OG SER A 16 -8.644 1.918 -3.470 1.00 0.00 O ATOM 0 H SER A 16 -6.469 1.787 -1.702 1.00 0.00 H new ATOM 0 HA SER A 16 -7.781 4.348 -1.365 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.269 3.942 -3.666 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.848 2.943 -3.435 1.00 0.00 H new ATOM 0 HG SER A 16 -8.595 1.767 -4.437 1.00 0.00 H new ATOM 281 N ALA A 17 -9.518 1.760 -0.618 1.00 0.00 N ATOM 282 CA ALA A 17 -10.837 1.336 -0.073 1.00 0.00 C ATOM 283 C ALA A 17 -11.039 1.965 1.304 1.00 0.00 C ATOM 284 O ALA A 17 -12.083 2.509 1.607 1.00 0.00 O ATOM 285 CB ALA A 17 -10.750 -0.188 0.036 1.00 0.00 C ATOM 0 H ALA A 17 -8.786 1.051 -0.578 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.674 1.645 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.688 -0.579 0.432 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.567 -0.614 -0.951 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.933 -0.459 0.705 1.00 0.00 H new ATOM 291 N LYS A 18 -10.037 1.904 2.137 1.00 0.00 N ATOM 292 CA LYS A 18 -10.157 2.509 3.491 1.00 0.00 C ATOM 293 C LYS A 18 -10.078 4.031 3.381 1.00 0.00 C ATOM 294 O LYS A 18 -10.436 4.754 4.289 1.00 0.00 O ATOM 295 CB LYS A 18 -8.970 1.958 4.277 1.00 0.00 C ATOM 296 CG LYS A 18 -8.950 2.574 5.676 1.00 0.00 C ATOM 297 CD LYS A 18 -7.520 2.983 6.031 1.00 0.00 C ATOM 298 CE LYS A 18 -7.210 2.552 7.466 1.00 0.00 C ATOM 299 NZ LYS A 18 -8.354 3.058 8.275 1.00 0.00 N ATOM 0 H LYS A 18 -9.140 1.461 1.937 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.103 2.271 3.977 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.040 0.873 4.348 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.040 2.184 3.756 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.608 3.442 5.712 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.327 1.858 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -6.815 2.520 5.340 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.403 4.062 5.930 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.121 1.468 7.542 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.266 2.974 7.810 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.026 3.289 9.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.744 3.912 7.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.092 2.327 8.328 1.00 0.00 H new ATOM 313 N LYS A 19 -9.622 4.516 2.262 1.00 0.00 N ATOM 314 CA LYS A 19 -9.525 5.990 2.066 1.00 0.00 C ATOM 315 C LYS A 19 -10.907 6.559 1.760 1.00 0.00 C ATOM 316 O LYS A 19 -11.227 7.675 2.117 1.00 0.00 O ATOM 317 CB LYS A 19 -8.606 6.178 0.859 1.00 0.00 C ATOM 318 CG LYS A 19 -7.947 7.557 0.932 1.00 0.00 C ATOM 319 CD LYS A 19 -6.428 7.398 1.021 1.00 0.00 C ATOM 320 CE LYS A 19 -5.803 7.690 -0.345 1.00 0.00 C ATOM 321 NZ LYS A 19 -4.546 6.890 -0.373 1.00 0.00 N ATOM 0 H LYS A 19 -9.311 3.953 1.470 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.144 6.499 2.951 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.844 5.399 0.843 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.177 6.084 -0.065 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.210 8.144 0.052 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.317 8.102 1.800 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.024 8.078 1.771 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.176 6.387 1.339 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -6.473 7.401 -1.155 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -5.597 8.754 -0.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.060 7.038 -1.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -3.925 7.191 0.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.774 5.881 -0.263 1.00 0.00 H new ATOM 335 N PHE A 20 -11.727 5.797 1.093 1.00 0.00 N ATOM 336 CA PHE A 20 -13.089 6.287 0.752 1.00 0.00 C ATOM 337 C PHE A 20 -14.149 5.434 1.456 1.00 0.00 C ATOM 338 O PHE A 20 -15.201 5.172 0.909 1.00 0.00 O ATOM 339 CB PHE A 20 -13.185 6.126 -0.763 1.00 0.00 C ATOM 340 CG PHE A 20 -14.407 6.848 -1.273 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.716 8.125 -0.793 1.00 0.00 C ATOM 342 CD2 PHE A 20 -15.227 6.238 -2.226 1.00 0.00 C ATOM 343 CE1 PHE A 20 -15.850 8.794 -1.270 1.00 0.00 C ATOM 344 CE2 PHE A 20 -16.361 6.904 -2.703 1.00 0.00 C ATOM 345 CZ PHE A 20 -16.674 8.183 -2.225 1.00 0.00 C ATOM 0 H PHE A 20 -11.512 4.854 0.769 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.256 7.317 1.067 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.289 6.526 -1.239 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.240 5.069 -1.024 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.081 8.594 -0.056 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.985 5.252 -2.594 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.090 9.781 -0.902 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.995 6.432 -3.439 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.550 8.698 -2.592 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.913 4.986 2.659 1.00 0.00 N TER 358 NH2 A 21