USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=2 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.00571 X(o=0.0057,f=-0.14) 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 -16.892 2.551 -1.046 1.00 0.00 N ATOM 2 CA LYS A 1 -17.528 1.262 -1.443 1.00 0.00 C ATOM 3 C LYS A 1 -16.483 0.143 -1.477 1.00 0.00 C ATOM 4 O LYS A 1 -15.465 0.251 -2.131 1.00 0.00 O ATOM 5 CB LYS A 1 -18.090 1.513 -2.843 1.00 0.00 C ATOM 6 CG LYS A 1 -18.891 0.292 -3.299 1.00 0.00 C ATOM 7 CD LYS A 1 -20.303 0.726 -3.697 1.00 0.00 C ATOM 8 CE LYS A 1 -21.229 -0.493 -3.710 1.00 0.00 C ATOM 9 NZ LYS A 1 -21.365 -0.855 -5.148 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.612 3.302 -1.027 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.469 2.453 -0.101 1.00 0.00 H new ATOM 0 H3 LYS A 1 -16.151 2.799 -1.733 1.00 0.00 H new ATOM 0 HA LYS A 1 -18.302 0.951 -0.742 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -18.727 2.397 -2.837 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -17.278 1.710 -3.542 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -18.395 -0.187 -4.143 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.938 -0.445 -2.497 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -20.677 1.472 -2.996 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -20.287 1.194 -4.681 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -20.807 -1.316 -3.134 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -22.197 -0.258 -3.268 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -21.986 -1.684 -5.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -21.775 -0.055 -5.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.428 -1.080 -5.540 1.00 0.00 H new ATOM 25 N LEU A 2 -16.727 -0.931 -0.777 1.00 0.00 N ATOM 26 CA LEU A 2 -15.748 -2.055 -0.770 1.00 0.00 C ATOM 27 C LEU A 2 -14.368 -1.554 -0.335 1.00 0.00 C ATOM 28 O LEU A 2 -14.208 -0.419 0.068 1.00 0.00 O ATOM 29 CB LEU A 2 -15.706 -2.554 -2.214 1.00 0.00 C ATOM 30 CG LEU A 2 -16.246 -3.983 -2.277 1.00 0.00 C ATOM 31 CD1 LEU A 2 -17.148 -4.135 -3.503 1.00 0.00 C ATOM 32 CD2 LEU A 2 -15.076 -4.964 -2.382 1.00 0.00 C ATOM 0 H LEU A 2 -17.562 -1.079 -0.210 1.00 0.00 H new ATOM 0 HA LEU A 2 -16.032 -2.844 -0.074 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.301 -1.901 -2.853 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.684 -2.524 -2.591 1.00 0.00 H new ATOM 0 HG LEU A 2 -16.820 -4.194 -1.375 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -17.533 -5.154 -3.548 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -17.981 -3.435 -3.431 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.574 -3.924 -4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.459 -5.984 -2.427 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.503 -4.751 -3.284 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.432 -4.857 -1.509 1.00 0.00 H new ATOM 44 N LYS A 3 -13.370 -2.391 -0.415 1.00 0.00 N ATOM 45 CA LYS A 3 -12.002 -1.962 -0.007 1.00 0.00 C ATOM 46 C LYS A 3 -11.058 -1.985 -1.212 1.00 0.00 C ATOM 47 O LYS A 3 -9.927 -2.421 -1.119 1.00 0.00 O ATOM 48 CB LYS A 3 -11.561 -2.986 1.040 1.00 0.00 C ATOM 49 CG LYS A 3 -10.588 -2.327 2.020 1.00 0.00 C ATOM 50 CD LYS A 3 -10.873 -2.826 3.437 1.00 0.00 C ATOM 51 CE LYS A 3 -10.205 -1.895 4.451 1.00 0.00 C ATOM 52 NZ LYS A 3 -10.826 -2.242 5.760 1.00 0.00 N ATOM 0 H LYS A 3 -13.443 -3.353 -0.745 1.00 0.00 H new ATOM 0 HA LYS A 3 -11.989 -0.946 0.386 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.429 -3.371 1.576 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -11.084 -3.837 0.554 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -9.561 -2.561 1.741 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -10.691 -1.243 1.977 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -11.948 -2.860 3.612 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -10.498 -3.842 3.558 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -9.126 -2.046 4.474 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -10.376 -0.849 4.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -10.418 -1.644 6.507 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -11.852 -2.082 5.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -10.641 -3.242 5.978 1.00 0.00 H new ATOM 66 N LEU A 4 -11.512 -1.519 -2.343 1.00 0.00 N ATOM 67 CA LEU A 4 -10.639 -1.514 -3.552 1.00 0.00 C ATOM 68 C LEU A 4 -9.841 -0.210 -3.620 1.00 0.00 C ATOM 69 O LEU A 4 -9.183 0.076 -4.601 1.00 0.00 O ATOM 70 CB LEU A 4 -11.601 -1.619 -4.736 1.00 0.00 C ATOM 71 CG LEU A 4 -11.906 -3.091 -5.018 1.00 0.00 C ATOM 72 CD1 LEU A 4 -13.260 -3.206 -5.722 1.00 0.00 C ATOM 73 CD2 LEU A 4 -10.814 -3.674 -5.918 1.00 0.00 C ATOM 0 H LEU A 4 -12.449 -1.142 -2.483 1.00 0.00 H new ATOM 0 HA LEU A 4 -9.915 -2.329 -3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -12.523 -1.081 -4.517 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -11.161 -1.153 -5.618 1.00 0.00 H new ATOM 0 HG LEU A 4 -11.937 -3.642 -4.078 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -13.478 -4.255 -5.923 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -14.039 -2.790 -5.083 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -13.229 -2.655 -6.662 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -11.030 -4.723 -6.120 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -10.784 -3.123 -6.858 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.849 -3.592 -5.418 1.00 0.00 H new ATOM 85 N PHE A 5 -9.893 0.582 -2.585 1.00 0.00 N ATOM 86 CA PHE A 5 -9.135 1.866 -2.592 1.00 0.00 C ATOM 87 C PHE A 5 -7.671 1.608 -2.933 1.00 0.00 C ATOM 88 O PHE A 5 -6.955 2.485 -3.373 1.00 0.00 O ATOM 89 CB PHE A 5 -9.265 2.412 -1.171 1.00 0.00 C ATOM 90 CG PHE A 5 -10.023 3.718 -1.200 1.00 0.00 C ATOM 91 CD1 PHE A 5 -11.404 3.721 -1.430 1.00 0.00 C ATOM 92 CD2 PHE A 5 -9.344 4.925 -0.998 1.00 0.00 C ATOM 93 CE1 PHE A 5 -12.106 4.932 -1.457 1.00 0.00 C ATOM 94 CE2 PHE A 5 -10.046 6.136 -1.025 1.00 0.00 C ATOM 95 CZ PHE A 5 -11.427 6.140 -1.254 1.00 0.00 C ATOM 0 H PHE A 5 -10.427 0.397 -1.736 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.517 2.568 -3.334 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -9.785 1.692 -0.539 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -8.277 2.562 -0.736 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -11.928 2.789 -1.587 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -8.279 4.922 -0.821 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -13.171 4.935 -1.634 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.522 7.067 -0.869 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.969 7.074 -1.274 1.00 0.00 H new ATOM 105 N LYS A 6 -7.228 0.405 -2.733 1.00 0.00 N ATOM 106 CA LYS A 6 -5.810 0.067 -3.043 1.00 0.00 C ATOM 107 C LYS A 6 -5.650 -0.198 -4.539 1.00 0.00 C ATOM 108 O LYS A 6 -4.557 -0.203 -5.070 1.00 0.00 O ATOM 109 CB LYS A 6 -5.515 -1.198 -2.236 1.00 0.00 C ATOM 110 CG LYS A 6 -4.006 -1.325 -2.018 1.00 0.00 C ATOM 111 CD LYS A 6 -3.525 -2.676 -2.550 1.00 0.00 C ATOM 112 CE LYS A 6 -4.051 -3.797 -1.650 1.00 0.00 C ATOM 113 NZ LYS A 6 -4.166 -4.984 -2.542 1.00 0.00 N ATOM 0 H LYS A 6 -7.786 -0.366 -2.366 1.00 0.00 H new ATOM 0 HA LYS A 6 -5.126 0.877 -2.788 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.030 -1.158 -1.276 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -5.892 -2.074 -2.763 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -3.485 -0.515 -2.528 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -3.772 -1.236 -0.957 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.875 -2.822 -3.572 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -2.436 -2.700 -2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -3.370 -3.990 -0.821 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.016 -3.535 -1.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.521 -5.795 -1.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -4.826 -4.773 -3.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -3.231 -5.214 -2.936 1.00 0.00 H new ATOM 127 N LYS A 7 -6.737 -0.412 -5.219 1.00 0.00 N ATOM 128 CA LYS A 7 -6.666 -0.673 -6.685 1.00 0.00 C ATOM 129 C LYS A 7 -6.645 0.650 -7.456 1.00 0.00 C ATOM 130 O LYS A 7 -6.759 0.677 -8.665 1.00 0.00 O ATOM 131 CB LYS A 7 -7.934 -1.463 -7.009 1.00 0.00 C ATOM 132 CG LYS A 7 -7.623 -2.517 -8.073 1.00 0.00 C ATOM 133 CD LYS A 7 -8.669 -3.631 -8.011 1.00 0.00 C ATOM 134 CE LYS A 7 -8.338 -4.702 -9.053 1.00 0.00 C ATOM 135 NZ LYS A 7 -7.531 -5.716 -8.319 1.00 0.00 N ATOM 0 H LYS A 7 -7.677 -0.418 -4.824 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.765 -1.218 -6.965 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -8.316 -1.943 -6.108 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.713 -0.790 -7.366 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -7.621 -2.060 -9.063 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -6.627 -2.930 -7.911 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -8.687 -4.072 -7.014 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -9.662 -3.222 -8.197 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.244 -5.143 -9.467 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -7.778 -4.281 -9.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -7.265 -6.484 -8.968 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -6.671 -5.269 -7.942 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -8.092 -6.104 -7.534 1.00 0.00 H new ATOM 149 N ILE A 8 -6.505 1.747 -6.763 1.00 0.00 N ATOM 150 CA ILE A 8 -6.482 3.069 -7.454 1.00 0.00 C ATOM 151 C ILE A 8 -5.051 3.437 -7.841 1.00 0.00 C ATOM 152 O ILE A 8 -4.816 4.360 -8.597 1.00 0.00 O ATOM 153 CB ILE A 8 -7.030 4.062 -6.431 1.00 0.00 C ATOM 154 CG1 ILE A 8 -8.290 3.485 -5.780 1.00 0.00 C ATOM 155 CG2 ILE A 8 -7.374 5.379 -7.130 1.00 0.00 C ATOM 156 CD1 ILE A 8 -9.447 3.519 -6.781 1.00 0.00 C ATOM 0 H ILE A 8 -6.406 1.786 -5.749 1.00 0.00 H new ATOM 0 HA ILE A 8 -7.069 3.064 -8.372 1.00 0.00 H new ATOM 0 HB ILE A 8 -6.277 4.244 -5.664 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -8.107 2.461 -5.455 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -8.548 4.060 -4.891 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -7.765 6.087 -6.400 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -6.477 5.791 -7.591 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -8.126 5.198 -7.898 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -10.343 3.108 -6.316 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -9.636 4.549 -7.084 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -9.188 2.925 -7.657 1.00 0.00 H new ATOM 168 N GLY A 9 -4.098 2.719 -7.330 1.00 0.00 N ATOM 169 CA GLY A 9 -2.676 3.017 -7.665 1.00 0.00 C ATOM 170 C GLY A 9 -1.796 2.830 -6.428 1.00 0.00 C ATOM 171 O GLY A 9 -0.585 2.892 -6.502 1.00 0.00 O ATOM 0 H GLY A 9 -4.238 1.935 -6.692 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.337 2.359 -8.465 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -2.587 4.039 -8.033 1.00 0.00 H new ATOM 175 N ILE A 10 -2.392 2.598 -5.292 1.00 0.00 N ATOM 176 CA ILE A 10 -1.582 2.404 -4.054 1.00 0.00 C ATOM 177 C ILE A 10 -0.810 1.088 -4.133 1.00 0.00 C ATOM 178 O ILE A 10 0.013 0.788 -3.292 1.00 0.00 O ATOM 179 CB ILE A 10 -2.598 2.368 -2.913 1.00 0.00 C ATOM 180 CG1 ILE A 10 -3.451 3.638 -2.951 1.00 0.00 C ATOM 181 CG2 ILE A 10 -1.860 2.291 -1.575 1.00 0.00 C ATOM 182 CD1 ILE A 10 -4.326 3.703 -1.699 1.00 0.00 C ATOM 0 H ILE A 10 -3.402 2.534 -5.166 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.846 3.195 -3.913 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.240 1.494 -3.025 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -2.810 4.518 -3.005 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.075 3.643 -3.844 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.584 2.265 -0.761 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.251 1.388 -1.547 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.219 3.165 -1.462 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.933 4.608 -1.726 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -4.977 2.830 -1.664 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -3.692 3.718 -0.812 1.00 0.00 H new ATOM 194 N GLY A 11 -1.061 0.307 -5.144 1.00 0.00 N ATOM 195 CA GLY A 11 -0.331 -0.983 -5.282 1.00 0.00 C ATOM 196 C GLY A 11 1.147 -0.694 -5.533 1.00 0.00 C ATOM 197 O GLY A 11 1.983 -1.574 -5.479 1.00 0.00 O ATOM 0 H GLY A 11 -1.739 0.505 -5.880 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.449 -1.581 -4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.746 -1.564 -6.105 1.00 0.00 H new ATOM 201 N LYS A 12 1.474 0.539 -5.805 1.00 0.00 N ATOM 202 CA LYS A 12 2.893 0.900 -6.058 1.00 0.00 C ATOM 203 C LYS A 12 3.607 1.170 -4.736 1.00 0.00 C ATOM 204 O LYS A 12 4.820 1.179 -4.661 1.00 0.00 O ATOM 205 CB LYS A 12 2.828 2.169 -6.906 1.00 0.00 C ATOM 206 CG LYS A 12 4.242 2.591 -7.297 1.00 0.00 C ATOM 207 CD LYS A 12 4.521 3.999 -6.767 1.00 0.00 C ATOM 208 CE LYS A 12 3.517 4.982 -7.373 1.00 0.00 C ATOM 209 NZ LYS A 12 2.920 5.690 -6.207 1.00 0.00 N ATOM 0 H LYS A 12 0.814 1.315 -5.863 1.00 0.00 H new ATOM 0 HA LYS A 12 3.444 0.104 -6.559 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.229 1.992 -7.800 1.00 0.00 H new ATOM 0 HB3 LYS A 12 2.340 2.968 -6.348 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.968 1.887 -6.890 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.352 2.571 -8.381 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.446 4.011 -5.680 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.538 4.299 -7.020 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.008 5.681 -8.050 1.00 0.00 H new ATOM 0 HE3 LYS A 12 2.754 4.461 -7.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.220 6.382 -6.542 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 2.454 5.000 -5.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 3.669 6.183 -5.679 1.00 0.00 H new ATOM 223 N PHE A 13 2.861 1.386 -3.693 1.00 0.00 N ATOM 224 CA PHE A 13 3.493 1.653 -2.370 1.00 0.00 C ATOM 225 C PHE A 13 4.157 0.385 -1.846 1.00 0.00 C ATOM 226 O PHE A 13 5.138 0.428 -1.131 1.00 0.00 O ATOM 227 CB PHE A 13 2.347 2.080 -1.454 1.00 0.00 C ATOM 228 CG PHE A 13 2.682 3.406 -0.813 1.00 0.00 C ATOM 229 CD1 PHE A 13 3.607 3.462 0.236 1.00 0.00 C ATOM 230 CD2 PHE A 13 2.069 4.579 -1.269 1.00 0.00 C ATOM 231 CE1 PHE A 13 3.919 4.691 0.830 1.00 0.00 C ATOM 232 CE2 PHE A 13 2.381 5.808 -0.675 1.00 0.00 C ATOM 233 CZ PHE A 13 3.306 5.864 0.374 1.00 0.00 C ATOM 0 H PHE A 13 1.841 1.390 -3.697 1.00 0.00 H new ATOM 0 HA PHE A 13 4.266 2.419 -2.428 1.00 0.00 H new ATOM 0 HB2 PHE A 13 1.422 2.163 -2.025 1.00 0.00 H new ATOM 0 HB3 PHE A 13 2.180 1.325 -0.686 1.00 0.00 H new ATOM 0 HD1 PHE A 13 4.080 2.557 0.587 1.00 0.00 H new ATOM 0 HD2 PHE A 13 1.356 4.536 -2.079 1.00 0.00 H new ATOM 0 HE1 PHE A 13 4.632 4.734 1.640 1.00 0.00 H new ATOM 0 HE2 PHE A 13 1.908 6.713 -1.026 1.00 0.00 H new ATOM 0 HZ PHE A 13 3.547 6.812 0.832 1.00 0.00 H new ATOM 243 N LEU A 14 3.631 -0.742 -2.211 1.00 0.00 N ATOM 244 CA LEU A 14 4.228 -2.027 -1.753 1.00 0.00 C ATOM 245 C LEU A 14 5.511 -2.294 -2.534 1.00 0.00 C ATOM 246 O LEU A 14 6.365 -3.053 -2.122 1.00 0.00 O ATOM 247 CB LEU A 14 3.174 -3.093 -2.055 1.00 0.00 C ATOM 248 CG LEU A 14 3.114 -3.340 -3.563 1.00 0.00 C ATOM 249 CD1 LEU A 14 4.133 -4.415 -3.947 1.00 0.00 C ATOM 250 CD2 LEU A 14 1.709 -3.812 -3.946 1.00 0.00 C ATOM 0 H LEU A 14 2.810 -0.834 -2.809 1.00 0.00 H new ATOM 0 HA LEU A 14 4.487 -2.017 -0.694 1.00 0.00 H new ATOM 0 HB2 LEU A 14 3.418 -4.019 -1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.199 -2.769 -1.690 1.00 0.00 H new ATOM 0 HG LEU A 14 3.346 -2.415 -4.091 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.089 -4.590 -5.022 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.134 -4.081 -3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.902 -5.340 -3.419 1.00 0.00 H new ATOM 0 HD21 LEU A 14 1.665 -3.988 -5.021 1.00 0.00 H new ATOM 0 HD22 LEU A 14 1.479 -4.737 -3.417 1.00 0.00 H new ATOM 0 HD23 LEU A 14 0.981 -3.047 -3.674 1.00 0.00 H new ATOM 262 N HIS A 15 5.645 -1.660 -3.660 1.00 0.00 N ATOM 263 CA HIS A 15 6.862 -1.842 -4.492 1.00 0.00 C ATOM 264 C HIS A 15 7.952 -0.889 -4.023 1.00 0.00 C ATOM 265 O HIS A 15 9.117 -1.227 -3.956 1.00 0.00 O ATOM 266 CB HIS A 15 6.414 -1.486 -5.904 1.00 0.00 C ATOM 267 CG HIS A 15 7.169 -2.321 -6.901 1.00 0.00 C ATOM 268 ND1 HIS A 15 8.546 -2.469 -6.848 1.00 0.00 N ATOM 269 CD2 HIS A 15 6.754 -3.060 -7.981 1.00 0.00 C ATOM 270 CE1 HIS A 15 8.907 -3.269 -7.867 1.00 0.00 C ATOM 271 NE2 HIS A 15 7.853 -3.658 -8.589 1.00 0.00 N ATOM 0 H HIS A 15 4.955 -1.015 -4.045 1.00 0.00 H new ATOM 0 HA HIS A 15 7.270 -2.851 -4.432 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.343 -1.656 -6.010 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.589 -0.427 -6.095 1.00 0.00 H new ATOM 0 HD1 HIS A 15 9.172 -2.048 -6.161 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.730 -3.162 -8.309 1.00 0.00 H new ATOM 0 HE1 HIS A 15 9.925 -3.561 -8.076 1.00 0.00 H new ATOM 279 N SER A 16 7.565 0.304 -3.700 1.00 0.00 N ATOM 280 CA SER A 16 8.552 1.316 -3.229 1.00 0.00 C ATOM 281 C SER A 16 9.122 0.905 -1.871 1.00 0.00 C ATOM 282 O SER A 16 10.052 1.504 -1.368 1.00 0.00 O ATOM 283 CB SER A 16 7.762 2.618 -3.109 1.00 0.00 C ATOM 284 OG SER A 16 8.650 3.720 -3.249 1.00 0.00 O ATOM 0 H SER A 16 6.599 0.630 -3.740 1.00 0.00 H new ATOM 0 HA SER A 16 9.397 1.416 -3.910 1.00 0.00 H new ATOM 0 HB2 SER A 16 6.988 2.660 -3.876 1.00 0.00 H new ATOM 0 HB3 SER A 16 7.257 2.663 -2.144 1.00 0.00 H new ATOM 0 HG SER A 16 8.146 4.557 -3.174 1.00 0.00 H new ATOM 290 N ALA A 17 8.575 -0.116 -1.278 1.00 0.00 N ATOM 291 CA ALA A 17 9.086 -0.572 0.046 1.00 0.00 C ATOM 292 C ALA A 17 9.925 -1.834 -0.127 1.00 0.00 C ATOM 293 O ALA A 17 10.767 -2.156 0.688 1.00 0.00 O ATOM 294 CB ALA A 17 7.838 -0.864 0.879 1.00 0.00 C ATOM 0 H ALA A 17 7.795 -0.657 -1.652 1.00 0.00 H new ATOM 0 HA ALA A 17 9.723 0.173 0.523 1.00 0.00 H new ATOM 0 HB1 ALA A 17 8.134 -1.206 1.871 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.242 0.044 0.971 1.00 0.00 H new ATOM 0 HB3 ALA A 17 7.247 -1.638 0.390 1.00 0.00 H new ATOM 300 N LYS A 18 9.701 -2.545 -1.190 1.00 0.00 N ATOM 301 CA LYS A 18 10.482 -3.789 -1.439 1.00 0.00 C ATOM 302 C LYS A 18 11.795 -3.450 -2.147 1.00 0.00 C ATOM 303 O LYS A 18 12.595 -4.316 -2.442 1.00 0.00 O ATOM 304 CB LYS A 18 9.589 -4.644 -2.338 1.00 0.00 C ATOM 305 CG LYS A 18 9.025 -5.812 -1.528 1.00 0.00 C ATOM 306 CD LYS A 18 9.701 -7.112 -1.967 1.00 0.00 C ATOM 307 CE LYS A 18 8.997 -8.301 -1.310 1.00 0.00 C ATOM 308 NZ LYS A 18 10.082 -9.062 -0.631 1.00 0.00 N ATOM 0 H LYS A 18 9.007 -2.320 -1.903 1.00 0.00 H new ATOM 0 HA LYS A 18 10.743 -4.308 -0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.776 -4.041 -2.742 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.161 -5.018 -3.187 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.192 -5.644 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.947 -5.883 -1.674 1.00 0.00 H new ATOM 0 HD2 LYS A 18 9.661 -7.207 -3.052 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.754 -7.099 -1.687 1.00 0.00 H new ATOM 0 HE2 LYS A 18 8.242 -7.969 -0.597 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.487 -8.917 -2.051 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.678 -9.894 -0.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 10.782 -9.371 -1.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.545 -8.453 0.073 1.00 0.00 H new ATOM 322 N LYS A 19 12.022 -2.196 -2.422 1.00 0.00 N ATOM 323 CA LYS A 19 13.283 -1.799 -3.111 1.00 0.00 C ATOM 324 C LYS A 19 13.785 -0.460 -2.567 1.00 0.00 C ATOM 325 O LYS A 19 14.680 0.149 -3.119 1.00 0.00 O ATOM 326 CB LYS A 19 12.903 -1.669 -4.587 1.00 0.00 C ATOM 327 CG LYS A 19 14.060 -2.165 -5.456 1.00 0.00 C ATOM 328 CD LYS A 19 13.540 -2.504 -6.855 1.00 0.00 C ATOM 329 CE LYS A 19 13.766 -3.991 -7.138 1.00 0.00 C ATOM 330 NZ LYS A 19 14.329 -4.038 -8.516 1.00 0.00 N ATOM 0 H LYS A 19 11.389 -1.428 -2.200 1.00 0.00 H new ATOM 0 HA LYS A 19 14.083 -2.523 -2.957 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.004 -2.249 -4.795 1.00 0.00 H new ATOM 0 HB3 LYS A 19 12.675 -0.630 -4.825 1.00 0.00 H new ATOM 0 HG2 LYS A 19 14.834 -1.401 -5.520 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.517 -3.045 -5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.479 -2.267 -6.927 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.054 -1.899 -7.602 1.00 0.00 H new ATOM 0 HE2 LYS A 19 14.453 -4.431 -6.415 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.834 -4.552 -7.073 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 14.511 -5.026 -8.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.650 -3.619 -9.183 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.219 -3.502 -8.546 1.00 0.00 H new ATOM 344 N PHE A 20 13.218 0.005 -1.486 1.00 0.00 N ATOM 345 CA PHE A 20 13.667 1.304 -0.910 1.00 0.00 C ATOM 346 C PHE A 20 13.310 1.368 0.577 1.00 0.00 C ATOM 347 O PHE A 20 14.049 1.912 1.373 1.00 0.00 O ATOM 348 CB PHE A 20 12.902 2.371 -1.692 1.00 0.00 C ATOM 349 CG PHE A 20 13.868 3.410 -2.207 1.00 0.00 C ATOM 350 CD1 PHE A 20 14.785 4.006 -1.333 1.00 0.00 C ATOM 351 CD2 PHE A 20 13.846 3.779 -3.557 1.00 0.00 C ATOM 352 CE1 PHE A 20 15.681 4.971 -1.810 1.00 0.00 C ATOM 353 CE2 PHE A 20 14.741 4.744 -4.034 1.00 0.00 C ATOM 354 CZ PHE A 20 15.658 5.340 -3.161 1.00 0.00 C ATOM 0 H PHE A 20 12.464 -0.458 -0.978 1.00 0.00 H new ATOM 0 HA PHE A 20 14.746 1.441 -0.986 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.367 1.913 -2.524 1.00 0.00 H new ATOM 0 HB3 PHE A 20 12.155 2.840 -1.052 1.00 0.00 H new ATOM 0 HD1 PHE A 20 14.801 3.722 -0.291 1.00 0.00 H new ATOM 0 HD2 PHE A 20 13.138 3.319 -4.231 1.00 0.00 H new ATOM 0 HE1 PHE A 20 16.389 5.430 -1.136 1.00 0.00 H new ATOM 0 HE2 PHE A 20 14.724 5.028 -5.076 1.00 0.00 H new ATOM 0 HZ PHE A 20 16.348 6.085 -3.529 1.00 0.00 H new HETATM 364 N NH2 A 21 12.198 0.825 0.987 1.00 0.00 N TER 367 NH2 A 21