USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 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+ -156:sc= 0 (180deg=-0.197) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -100:sc= -0.987 (180deg=-2.06!) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.53) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.279 X(o=-0.28,f=-0.27) USER MOD Single : A 16 SER OG : rot 180:sc= 0.00766 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -126:sc= -0.0557 (180deg=-0.532) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 3.486 -13.458 17.638 1.00 0.00 N ATOM 2 CA LYS A 1 2.854 -13.195 18.964 1.00 0.00 C ATOM 3 C LYS A 1 1.442 -12.636 18.776 1.00 0.00 C ATOM 4 O LYS A 1 1.217 -11.446 18.874 1.00 0.00 O ATOM 5 CB LYS A 1 3.754 -12.156 19.629 1.00 0.00 C ATOM 6 CG LYS A 1 5.051 -12.824 20.085 1.00 0.00 C ATOM 7 CD LYS A 1 5.812 -11.879 21.016 1.00 0.00 C ATOM 8 CE LYS A 1 5.375 -12.122 22.463 1.00 0.00 C ATOM 9 NZ LYS A 1 6.400 -11.434 23.299 1.00 0.00 N ATOM 0 H1 LYS A 1 4.227 -14.180 17.744 1.00 0.00 H new ATOM 0 H2 LYS A 1 2.764 -13.797 16.971 1.00 0.00 H new ATOM 0 H3 LYS A 1 3.908 -12.580 17.274 1.00 0.00 H new ATOM 0 HA LYS A 1 2.760 -14.100 19.564 1.00 0.00 H new ATOM 0 HB2 LYS A 1 3.974 -11.349 18.930 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.243 -11.709 20.482 1.00 0.00 H new ATOM 0 HG2 LYS A 1 4.829 -13.759 20.600 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.667 -13.074 19.221 1.00 0.00 H new ATOM 0 HD2 LYS A 1 6.885 -12.041 20.917 1.00 0.00 H new ATOM 0 HD3 LYS A 1 5.619 -10.843 20.736 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.380 -11.718 22.647 1.00 0.00 H new ATOM 0 HE3 LYS A 1 5.333 -13.188 22.688 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.167 -11.557 24.305 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.336 -11.844 23.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.413 -10.420 23.068 1.00 0.00 H new ATOM 25 N ALA A 2 0.488 -13.484 18.501 1.00 0.00 N ATOM 26 CA ALA A 2 -0.905 -12.994 18.304 1.00 0.00 C ATOM 27 C ALA A 2 -0.954 -12.034 17.114 1.00 0.00 C ATOM 28 O ALA A 2 -1.336 -10.886 17.242 1.00 0.00 O ATOM 29 CB ALA A 2 -1.261 -12.265 19.601 1.00 0.00 C ATOM 0 H ALA A 2 0.613 -14.492 18.405 1.00 0.00 H new ATOM 0 HA ALA A 2 -1.604 -13.803 18.093 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -2.276 -11.874 19.532 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.196 -12.960 20.439 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.565 -11.441 19.758 1.00 0.00 H new ATOM 35 N LYS A 3 -0.565 -12.494 15.956 1.00 0.00 N ATOM 36 CA LYS A 3 -0.583 -11.610 14.756 1.00 0.00 C ATOM 37 C LYS A 3 -0.670 -12.453 13.480 1.00 0.00 C ATOM 38 O LYS A 3 -0.007 -13.463 13.347 1.00 0.00 O ATOM 39 CB LYS A 3 0.744 -10.851 14.809 1.00 0.00 C ATOM 40 CG LYS A 3 0.628 -9.557 14.002 1.00 0.00 C ATOM 41 CD LYS A 3 0.557 -8.367 14.959 1.00 0.00 C ATOM 42 CE LYS A 3 1.837 -8.308 15.796 1.00 0.00 C ATOM 43 NZ LYS A 3 1.419 -8.714 17.167 1.00 0.00 N ATOM 0 H LYS A 3 -0.235 -13.445 15.789 1.00 0.00 H new ATOM 0 HA LYS A 3 -1.440 -10.936 14.749 1.00 0.00 H new ATOM 0 HB2 LYS A 3 1.004 -10.624 15.843 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.545 -11.471 14.408 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.485 -9.452 13.337 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.262 -9.586 13.373 1.00 0.00 H new ATOM 0 HD2 LYS A 3 0.435 -7.441 14.397 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.312 -8.462 15.610 1.00 0.00 H new ATOM 0 HE2 LYS A 3 2.599 -8.980 15.400 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.264 -7.305 15.794 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 1.297 -7.867 17.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.519 -9.233 17.116 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.148 -9.326 17.585 1.00 0.00 H new ATOM 57 N LEU A 4 -1.479 -12.045 12.542 1.00 0.00 N ATOM 58 CA LEU A 4 -1.604 -12.823 11.275 1.00 0.00 C ATOM 59 C LEU A 4 -1.690 -11.872 10.081 1.00 0.00 C ATOM 60 O LEU A 4 -2.485 -12.057 9.182 1.00 0.00 O ATOM 61 CB LEU A 4 -2.901 -13.618 11.423 1.00 0.00 C ATOM 62 CG LEU A 4 -2.712 -14.711 12.475 1.00 0.00 C ATOM 63 CD1 LEU A 4 -4.001 -14.870 13.283 1.00 0.00 C ATOM 64 CD2 LEU A 4 -2.380 -16.033 11.781 1.00 0.00 C ATOM 0 H LEU A 4 -2.059 -11.208 12.597 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.747 -13.474 11.103 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -3.715 -12.955 11.715 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.179 -14.062 10.467 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.896 -14.435 13.143 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.866 -15.649 14.033 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -4.239 -13.928 13.777 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -4.817 -15.146 12.615 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.245 -16.813 12.530 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.196 -16.308 11.113 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.462 -15.921 11.204 1.00 0.00 H new ATOM 76 N PHE A 5 -0.876 -10.853 10.065 1.00 0.00 N ATOM 77 CA PHE A 5 -0.910 -9.890 8.930 1.00 0.00 C ATOM 78 C PHE A 5 -0.099 -10.436 7.754 1.00 0.00 C ATOM 79 O PHE A 5 0.772 -11.265 7.920 1.00 0.00 O ATOM 80 CB PHE A 5 -0.268 -8.616 9.477 1.00 0.00 C ATOM 81 CG PHE A 5 -1.342 -7.605 9.796 1.00 0.00 C ATOM 82 CD1 PHE A 5 -2.256 -7.855 10.826 1.00 0.00 C ATOM 83 CD2 PHE A 5 -1.424 -6.415 9.063 1.00 0.00 C ATOM 84 CE1 PHE A 5 -3.250 -6.916 11.125 1.00 0.00 C ATOM 85 CE2 PHE A 5 -2.417 -5.475 9.361 1.00 0.00 C ATOM 86 CZ PHE A 5 -3.331 -5.726 10.391 1.00 0.00 C ATOM 0 H PHE A 5 -0.189 -10.646 10.790 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.922 -9.713 8.565 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.309 -8.843 10.373 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.428 -8.204 8.746 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -2.194 -8.773 11.391 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -0.720 -6.222 8.267 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -3.954 -7.109 11.921 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -2.478 -4.556 8.797 1.00 0.00 H new ATOM 0 HZ PHE A 5 -4.099 -5.002 10.620 1.00 0.00 H new ATOM 96 N LYS A 6 -0.374 -9.973 6.566 1.00 0.00 N ATOM 97 CA LYS A 6 0.387 -10.463 5.382 1.00 0.00 C ATOM 98 C LYS A 6 0.172 -9.521 4.196 1.00 0.00 C ATOM 99 O LYS A 6 -0.103 -9.947 3.093 1.00 0.00 O ATOM 100 CB LYS A 6 -0.182 -11.849 5.082 1.00 0.00 C ATOM 101 CG LYS A 6 0.898 -12.906 5.321 1.00 0.00 C ATOM 102 CD LYS A 6 0.376 -13.958 6.303 1.00 0.00 C ATOM 103 CE LYS A 6 1.550 -14.759 6.871 1.00 0.00 C ATOM 104 NZ LYS A 6 1.842 -15.798 5.844 1.00 0.00 N ATOM 0 H LYS A 6 -1.092 -9.277 6.364 1.00 0.00 H new ATOM 0 HA LYS A 6 1.460 -10.502 5.568 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.045 -12.045 5.718 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -0.530 -11.896 4.050 1.00 0.00 H new ATOM 0 HG2 LYS A 6 1.174 -13.379 4.378 1.00 0.00 H new ATOM 0 HG3 LYS A 6 1.798 -12.438 5.718 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -0.172 -13.475 7.112 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -0.323 -14.626 5.799 1.00 0.00 H new ATOM 0 HE2 LYS A 6 2.416 -14.121 7.044 1.00 0.00 H new ATOM 0 HE3 LYS A 6 1.292 -15.212 7.828 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.637 -16.388 6.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 1.002 -16.395 5.706 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.091 -15.338 4.945 1.00 0.00 H new ATOM 118 N LYS A 7 0.301 -8.242 4.418 1.00 0.00 N ATOM 119 CA LYS A 7 0.108 -7.268 3.307 1.00 0.00 C ATOM 120 C LYS A 7 1.265 -6.265 3.290 1.00 0.00 C ATOM 121 O LYS A 7 1.419 -5.463 4.190 1.00 0.00 O ATOM 122 CB LYS A 7 -1.213 -6.562 3.616 1.00 0.00 C ATOM 123 CG LYS A 7 -2.330 -7.601 3.755 1.00 0.00 C ATOM 124 CD LYS A 7 -2.765 -8.073 2.366 1.00 0.00 C ATOM 125 CE LYS A 7 -4.241 -8.481 2.402 1.00 0.00 C ATOM 126 NZ LYS A 7 -4.303 -9.612 3.367 1.00 0.00 N ATOM 0 H LYS A 7 0.532 -7.829 5.322 1.00 0.00 H new ATOM 0 HA LYS A 7 0.086 -7.751 2.330 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.122 -5.985 4.536 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.455 -5.857 2.821 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.982 -8.448 4.346 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -3.178 -7.169 4.286 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.615 -7.277 1.637 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.152 -8.916 2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.872 -7.652 2.724 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.591 -8.784 1.415 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.155 -10.179 3.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.459 -10.209 3.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.339 -9.239 4.337 1.00 0.00 H new ATOM 140 N ILE A 8 2.082 -6.310 2.276 1.00 0.00 N ATOM 141 CA ILE A 8 3.235 -5.370 2.199 1.00 0.00 C ATOM 142 C ILE A 8 3.220 -4.633 0.858 1.00 0.00 C ATOM 143 O ILE A 8 3.460 -3.445 0.788 1.00 0.00 O ATOM 144 CB ILE A 8 4.475 -6.259 2.305 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.248 -7.326 3.383 1.00 0.00 C ATOM 146 CG2 ILE A 8 5.686 -5.403 2.676 1.00 0.00 C ATOM 147 CD1 ILE A 8 5.549 -8.090 3.641 1.00 0.00 C ATOM 0 H ILE A 8 2.001 -6.960 1.494 1.00 0.00 H new ATOM 0 HA ILE A 8 3.207 -4.612 2.982 1.00 0.00 H new ATOM 0 HB ILE A 8 4.657 -6.746 1.347 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.903 -6.857 4.304 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.467 -8.017 3.065 1.00 0.00 H new ATOM 0 HG21 ILE A 8 6.570 -6.036 2.752 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.846 -4.647 1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.507 -4.915 3.634 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.381 -8.846 4.408 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.876 -8.573 2.720 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.318 -7.395 3.979 1.00 0.00 H new ATOM 159 N GLY A 9 2.936 -5.332 -0.207 1.00 0.00 N ATOM 160 CA GLY A 9 2.902 -4.670 -1.541 1.00 0.00 C ATOM 161 C GLY A 9 1.455 -4.545 -2.006 1.00 0.00 C ATOM 162 O GLY A 9 1.106 -3.668 -2.769 1.00 0.00 O ATOM 0 H GLY A 9 2.727 -6.330 -0.211 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.363 -3.684 -1.482 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.479 -5.249 -2.262 1.00 0.00 H new ATOM 166 N ILE A 10 0.616 -5.419 -1.543 1.00 0.00 N ATOM 167 CA ILE A 10 -0.819 -5.370 -1.942 1.00 0.00 C ATOM 168 C ILE A 10 -1.583 -4.421 -1.017 1.00 0.00 C ATOM 169 O ILE A 10 -2.757 -4.166 -1.201 1.00 0.00 O ATOM 170 CB ILE A 10 -1.339 -6.801 -1.774 1.00 0.00 C ATOM 171 CG1 ILE A 10 -0.300 -7.819 -2.270 1.00 0.00 C ATOM 172 CG2 ILE A 10 -2.623 -6.966 -2.589 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.384 -9.083 -1.414 1.00 0.00 C ATOM 0 H ILE A 10 0.860 -6.173 -0.900 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.948 -5.010 -2.963 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.532 -6.981 -0.716 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.483 -8.062 -3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.701 -7.392 -2.212 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.999 -7.983 -2.474 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.373 -6.259 -2.233 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.413 -6.774 -3.641 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.352 -9.808 -1.763 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.181 -8.832 -0.373 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.383 -9.512 -1.495 1.00 0.00 H new ATOM 185 N GLY A 11 -0.923 -3.899 -0.020 1.00 0.00 N ATOM 186 CA GLY A 11 -1.602 -2.968 0.927 1.00 0.00 C ATOM 187 C GLY A 11 -2.093 -1.726 0.182 1.00 0.00 C ATOM 188 O GLY A 11 -2.848 -0.934 0.709 1.00 0.00 O ATOM 0 H GLY A 11 0.061 -4.077 0.181 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.443 -3.472 1.404 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.913 -2.677 1.720 1.00 0.00 H new ATOM 192 N LYS A 12 -1.673 -1.551 -1.039 1.00 0.00 N ATOM 193 CA LYS A 12 -2.118 -0.361 -1.819 1.00 0.00 C ATOM 194 C LYS A 12 -3.597 -0.498 -2.195 1.00 0.00 C ATOM 195 O LYS A 12 -4.362 0.441 -2.092 1.00 0.00 O ATOM 196 CB LYS A 12 -1.243 -0.357 -3.073 1.00 0.00 C ATOM 197 CG LYS A 12 -0.593 1.018 -3.235 1.00 0.00 C ATOM 198 CD LYS A 12 -0.638 1.436 -4.705 1.00 0.00 C ATOM 199 CE LYS A 12 0.045 2.796 -4.870 1.00 0.00 C ATOM 200 NZ LYS A 12 -0.551 3.384 -6.104 1.00 0.00 N ATOM 0 H LYS A 12 -1.040 -2.181 -1.532 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.019 0.565 -1.252 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.476 -1.127 -2.997 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.845 -0.592 -3.951 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.114 1.753 -2.621 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.439 0.987 -2.887 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -0.139 0.689 -5.322 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.672 1.492 -5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.133 3.434 -4.004 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.125 2.685 -4.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.131 4.319 -6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.360 2.759 -6.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.579 3.485 -5.979 1.00 0.00 H new ATOM 214 N PHE A 13 -4.006 -1.660 -2.626 1.00 0.00 N ATOM 215 CA PHE A 13 -5.434 -1.853 -3.003 1.00 0.00 C ATOM 216 C PHE A 13 -6.337 -1.505 -1.827 1.00 0.00 C ATOM 217 O PHE A 13 -7.149 -0.602 -1.891 1.00 0.00 O ATOM 218 CB PHE A 13 -5.557 -3.336 -3.347 1.00 0.00 C ATOM 219 CG PHE A 13 -6.790 -3.551 -4.193 1.00 0.00 C ATOM 220 CD1 PHE A 13 -6.902 -2.923 -5.440 1.00 0.00 C ATOM 221 CD2 PHE A 13 -7.821 -4.376 -3.730 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.045 -3.121 -6.223 1.00 0.00 C ATOM 223 CE2 PHE A 13 -8.964 -4.575 -4.513 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.077 -3.946 -5.760 1.00 0.00 C ATOM 0 H PHE A 13 -3.413 -2.483 -2.733 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.731 -1.215 -3.836 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.670 -3.671 -3.884 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.620 -3.929 -2.435 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.106 -2.286 -5.797 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.735 -4.859 -2.768 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.131 -2.637 -7.185 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.759 -5.213 -4.156 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.960 -4.098 -6.364 1.00 0.00 H new ATOM 234 N LEU A 14 -6.189 -2.216 -0.757 1.00 0.00 N ATOM 235 CA LEU A 14 -7.023 -1.945 0.450 1.00 0.00 C ATOM 236 C LEU A 14 -6.808 -0.509 0.925 1.00 0.00 C ATOM 237 O LEU A 14 -7.558 0.016 1.724 1.00 0.00 O ATOM 238 CB LEU A 14 -6.535 -2.937 1.507 1.00 0.00 C ATOM 239 CG LEU A 14 -6.895 -4.361 1.083 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.925 -5.348 1.737 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.322 -4.681 1.533 1.00 0.00 C ATOM 0 H LEU A 14 -5.522 -2.982 -0.658 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.088 -2.060 0.248 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.456 -2.847 1.634 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.989 -2.709 2.471 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.826 -4.445 -0.002 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.181 -6.364 1.435 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.907 -5.121 1.421 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.996 -5.263 2.821 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.580 -5.696 1.231 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.389 -4.597 2.618 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.015 -3.978 1.071 1.00 0.00 H new ATOM 253 N HIS A 15 -5.787 0.129 0.433 1.00 0.00 N ATOM 254 CA HIS A 15 -5.508 1.531 0.841 1.00 0.00 C ATOM 255 C HIS A 15 -6.597 2.457 0.295 1.00 0.00 C ATOM 256 O HIS A 15 -7.248 3.170 1.032 1.00 0.00 O ATOM 257 CB HIS A 15 -4.157 1.847 0.202 1.00 0.00 C ATOM 258 CG HIS A 15 -3.413 2.845 1.047 1.00 0.00 C ATOM 259 ND1 HIS A 15 -4.062 3.802 1.811 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.070 3.045 1.258 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.118 4.528 2.439 1.00 0.00 C ATOM 262 NE2 HIS A 15 -1.887 4.108 2.137 1.00 0.00 N ATOM 0 H HIS A 15 -5.128 -0.263 -0.240 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.493 1.666 1.922 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.570 0.934 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.304 2.245 -0.802 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.277 2.465 0.810 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.331 5.350 3.106 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.003 4.485 2.477 1.00 0.00 H new ATOM 270 N SER A 16 -6.802 2.448 -0.994 1.00 0.00 N ATOM 271 CA SER A 16 -7.851 3.324 -1.587 1.00 0.00 C ATOM 272 C SER A 16 -9.240 2.857 -1.149 1.00 0.00 C ATOM 273 O SER A 16 -10.233 3.521 -1.374 1.00 0.00 O ATOM 274 CB SER A 16 -7.688 3.171 -3.098 1.00 0.00 C ATOM 275 OG SER A 16 -7.789 1.795 -3.442 1.00 0.00 O ATOM 0 H SER A 16 -6.289 1.872 -1.661 1.00 0.00 H new ATOM 0 HA SER A 16 -7.749 4.362 -1.269 1.00 0.00 H new ATOM 0 HB2 SER A 16 -8.454 3.746 -3.619 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.723 3.567 -3.414 1.00 0.00 H new ATOM 0 HG SER A 16 -7.687 1.692 -4.411 1.00 0.00 H new ATOM 281 N ALA A 17 -9.312 1.715 -0.526 1.00 0.00 N ATOM 282 CA ALA A 17 -10.631 1.192 -0.068 1.00 0.00 C ATOM 283 C ALA A 17 -11.016 1.830 1.268 1.00 0.00 C ATOM 284 O ALA A 17 -12.133 2.269 1.460 1.00 0.00 O ATOM 285 CB ALA A 17 -10.419 -0.313 0.100 1.00 0.00 C ATOM 0 H ALA A 17 -8.512 1.118 -0.313 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.433 1.417 -0.771 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.347 -0.776 0.437 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.122 -0.747 -0.855 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.637 -0.490 0.838 1.00 0.00 H new ATOM 291 N LYS A 18 -10.097 1.886 2.193 1.00 0.00 N ATOM 292 CA LYS A 18 -10.408 2.499 3.514 1.00 0.00 C ATOM 293 C LYS A 18 -10.430 4.020 3.390 1.00 0.00 C ATOM 294 O LYS A 18 -10.949 4.721 4.237 1.00 0.00 O ATOM 295 CB LYS A 18 -9.273 2.052 4.436 1.00 0.00 C ATOM 296 CG LYS A 18 -9.206 0.523 4.458 1.00 0.00 C ATOM 297 CD LYS A 18 -7.936 0.075 5.186 1.00 0.00 C ATOM 298 CE LYS A 18 -7.586 -1.354 4.764 1.00 0.00 C ATOM 299 NZ LYS A 18 -6.725 -1.889 5.859 1.00 0.00 N ATOM 0 H LYS A 18 -9.145 1.534 2.091 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.383 2.194 3.894 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.325 2.463 4.089 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.437 2.434 5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.086 0.118 4.958 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.210 0.134 3.440 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.112 0.748 4.950 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.086 0.121 6.265 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.484 -1.958 4.639 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -7.060 -1.364 3.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.447 -2.866 5.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.873 -1.299 5.950 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.254 -1.875 6.755 1.00 0.00 H new ATOM 313 N LYS A 19 -9.868 4.530 2.337 1.00 0.00 N ATOM 314 CA LYS A 19 -9.846 6.007 2.138 1.00 0.00 C ATOM 315 C LYS A 19 -11.135 6.474 1.456 1.00 0.00 C ATOM 316 O LYS A 19 -12.007 7.045 2.079 1.00 0.00 O ATOM 317 CB LYS A 19 -8.642 6.264 1.234 1.00 0.00 C ATOM 318 CG LYS A 19 -7.352 6.063 2.030 1.00 0.00 C ATOM 319 CD LYS A 19 -6.333 7.129 1.628 1.00 0.00 C ATOM 320 CE LYS A 19 -5.359 7.367 2.784 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.127 8.177 3.768 1.00 0.00 N ATOM 0 H LYS A 19 -9.419 3.988 1.599 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.775 6.548 3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.664 5.587 0.380 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.682 7.278 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.558 6.126 3.098 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.947 5.069 1.842 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.788 6.810 0.740 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.844 8.057 1.372 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.026 6.426 3.221 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.467 7.895 2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.595 9.041 3.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.049 8.435 3.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.275 7.622 4.635 1.00 0.00 H new ATOM 335 N PHE A 20 -11.255 6.239 0.177 1.00 0.00 N ATOM 336 CA PHE A 20 -12.478 6.673 -0.550 1.00 0.00 C ATOM 337 C PHE A 20 -13.484 5.521 -0.630 1.00 0.00 C ATOM 338 O PHE A 20 -14.530 5.562 -0.013 1.00 0.00 O ATOM 339 CB PHE A 20 -11.978 7.051 -1.942 1.00 0.00 C ATOM 340 CG PHE A 20 -12.815 8.182 -2.491 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.197 8.208 -2.264 1.00 0.00 C ATOM 342 CD2 PHE A 20 -12.206 9.209 -3.222 1.00 0.00 C ATOM 343 CE1 PHE A 20 -14.969 9.261 -2.767 1.00 0.00 C ATOM 344 CE2 PHE A 20 -12.979 10.262 -3.727 1.00 0.00 C ATOM 345 CZ PHE A 20 -14.360 10.288 -3.500 1.00 0.00 C ATOM 0 H PHE A 20 -10.556 5.764 -0.395 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.990 7.500 -0.057 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -10.931 7.350 -1.895 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.034 6.188 -2.606 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.667 7.415 -1.701 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.140 9.189 -3.396 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.034 9.282 -2.590 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -12.510 11.054 -4.292 1.00 0.00 H new ATOM 0 HZ PHE A 20 -14.956 11.100 -3.890 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.208 4.482 -1.372 1.00 0.00 N TER 358 NH2 A 21