USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 192 hydrogens (0 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 7 LYS NZ :NH3+ -103:sc= -2.84 (180deg=-3.05!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -148:sc= -0.308 (180deg=0) USER MOD Single : A 1 ALA N :NH3+ 133:sc= 0.0458 (180deg=0) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 152:sc= -1.08 (180deg=-1.92!) USER MOD Single : A 5 LYS NZ :NH3+ -144:sc= -0.0119 (180deg=-0.0708) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 171:sc= -1.12 (180deg=-1.25) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.164) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -7.213 13.674 -0.173 1.00 0.00 N ATOM 2 CA ALA A 1 -6.184 12.670 -0.549 1.00 0.00 C ATOM 3 C ALA A 1 -5.898 11.712 0.608 1.00 0.00 C ATOM 4 O ALA A 1 -6.037 12.075 1.774 1.00 0.00 O ATOM 5 CB ALA A 1 -4.905 13.368 -0.988 1.00 0.00 C ATOM 0 H1 ALA A 1 -6.893 14.622 -0.457 1.00 0.00 H new ATOM 0 H2 ALA A 1 -8.107 13.452 -0.655 1.00 0.00 H new ATOM 0 H3 ALA A 1 -7.360 13.652 0.856 1.00 0.00 H new ATOM 0 HA ALA A 1 -6.571 12.083 -1.382 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.159 12.622 -1.261 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.114 14.004 -1.848 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.525 13.979 -0.169 1.00 0.00 H new ATOM 13 N LEU A 2 -5.488 10.489 0.274 1.00 0.00 N ATOM 14 CA LEU A 2 -5.173 9.473 1.281 1.00 0.00 C ATOM 15 C LEU A 2 -4.997 8.110 0.636 1.00 0.00 C ATOM 16 O LEU A 2 -4.232 7.273 1.116 1.00 0.00 O ATOM 17 CB LEU A 2 -6.259 9.387 2.354 1.00 0.00 C ATOM 18 CG LEU A 2 -7.686 9.674 1.872 1.00 0.00 C ATOM 19 CD1 LEU A 2 -8.536 8.412 1.931 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.318 10.784 2.701 1.00 0.00 C ATOM 0 H LEU A 2 -5.366 10.176 -0.689 1.00 0.00 H new ATOM 0 HA LEU A 2 -4.239 9.774 1.755 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.235 8.389 2.791 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.015 10.090 3.151 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.637 10.006 0.835 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -9.545 8.636 1.585 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -8.095 7.646 1.292 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.577 8.049 2.958 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.330 10.973 2.344 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.353 10.482 3.748 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.724 11.693 2.606 1.00 0.00 H new ATOM 32 N TYR A 3 -5.711 7.891 -0.459 1.00 0.00 N ATOM 33 CA TYR A 3 -5.639 6.636 -1.185 1.00 0.00 C ATOM 34 C TYR A 3 -4.194 6.248 -1.471 1.00 0.00 C ATOM 35 O TYR A 3 -3.898 5.090 -1.768 1.00 0.00 O ATOM 36 CB TYR A 3 -6.428 6.733 -2.494 1.00 0.00 C ATOM 37 CG TYR A 3 -6.006 7.887 -3.380 1.00 0.00 C ATOM 38 CD1 TYR A 3 -4.743 7.919 -3.959 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.872 8.944 -3.635 1.00 0.00 C ATOM 40 CE1 TYR A 3 -4.359 8.969 -4.773 1.00 0.00 C ATOM 41 CE2 TYR A 3 -6.494 9.996 -4.448 1.00 0.00 C ATOM 42 CZ TYR A 3 -5.236 10.005 -5.011 1.00 0.00 C ATOM 43 OH TYR A 3 -4.852 11.050 -5.824 1.00 0.00 O ATOM 0 H TYR A 3 -6.351 8.574 -0.865 1.00 0.00 H new ATOM 0 HA TYR A 3 -6.081 5.860 -0.560 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -6.311 5.801 -3.047 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -7.488 6.835 -2.261 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -4.051 7.112 -3.770 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -7.856 8.943 -3.191 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.376 8.977 -5.220 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.181 10.807 -4.641 1.00 0.00 H new ATOM 0 HH TYR A 3 -5.584 11.698 -5.892 1.00 0.00 H new ATOM 53 N LYS A 4 -3.295 7.221 -1.373 1.00 0.00 N ATOM 54 CA LYS A 4 -1.887 6.979 -1.617 1.00 0.00 C ATOM 55 C LYS A 4 -1.217 6.391 -0.382 1.00 0.00 C ATOM 56 O LYS A 4 -0.207 5.695 -0.484 1.00 0.00 O ATOM 57 CB LYS A 4 -1.202 8.278 -2.044 1.00 0.00 C ATOM 58 CG LYS A 4 -1.218 9.358 -0.971 1.00 0.00 C ATOM 59 CD LYS A 4 -2.208 10.465 -1.299 1.00 0.00 C ATOM 60 CE LYS A 4 -2.384 11.420 -0.127 1.00 0.00 C ATOM 61 NZ LYS A 4 -1.945 12.803 -0.459 1.00 0.00 N ATOM 0 H LYS A 4 -3.521 8.184 -1.126 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.791 6.252 -2.424 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -0.168 8.062 -2.314 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -1.692 8.660 -2.939 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.476 8.912 -0.010 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.219 9.782 -0.867 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -1.861 11.018 -2.172 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.171 10.027 -1.561 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.432 11.435 0.173 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.813 11.054 0.727 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.480 13.485 0.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -0.929 12.902 -0.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.119 12.990 -1.467 1.00 0.00 H new ATOM 75 N LYS A 5 -1.802 6.647 0.782 1.00 0.00 N ATOM 76 CA LYS A 5 -1.271 6.110 2.020 1.00 0.00 C ATOM 77 C LYS A 5 -1.617 4.631 2.095 1.00 0.00 C ATOM 78 O LYS A 5 -0.787 3.796 2.481 1.00 0.00 O ATOM 79 CB LYS A 5 -1.817 6.877 3.234 1.00 0.00 C ATOM 80 CG LYS A 5 -3.243 6.509 3.631 1.00 0.00 C ATOM 81 CD LYS A 5 -4.047 7.741 4.011 1.00 0.00 C ATOM 82 CE LYS A 5 -3.494 8.409 5.260 1.00 0.00 C ATOM 83 NZ LYS A 5 -2.848 9.714 4.950 1.00 0.00 N ATOM 0 H LYS A 5 -2.639 7.220 0.890 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.187 6.228 2.036 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.160 6.699 4.085 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.778 7.945 3.020 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -3.732 5.995 2.804 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.221 5.814 4.470 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.038 8.451 3.184 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.087 7.460 4.178 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.301 8.564 5.977 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -2.769 7.748 5.735 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -2.021 9.847 5.566 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -2.544 9.723 3.955 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -3.527 10.485 5.112 1.00 0.00 H new ATOM 97 N PHE A 6 -2.838 4.293 1.685 1.00 0.00 N ATOM 98 CA PHE A 6 -3.236 2.900 1.686 1.00 0.00 C ATOM 99 C PHE A 6 -2.612 2.183 0.504 1.00 0.00 C ATOM 100 O PHE A 6 -2.450 0.964 0.522 1.00 0.00 O ATOM 101 CB PHE A 6 -4.763 2.723 1.737 1.00 0.00 C ATOM 102 CG PHE A 6 -5.543 3.104 0.502 1.00 0.00 C ATOM 103 CD1 PHE A 6 -5.162 2.700 -0.772 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.694 3.863 0.637 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.913 3.052 -1.878 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.448 4.215 -0.465 1.00 0.00 C ATOM 107 CZ PHE A 6 -7.056 3.812 -1.724 1.00 0.00 C ATOM 0 H PHE A 6 -3.547 4.949 1.357 1.00 0.00 H new ATOM 0 HA PHE A 6 -2.860 2.442 2.601 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.975 1.677 1.961 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.144 3.311 2.572 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -4.270 2.105 -0.899 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.007 4.184 1.620 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -5.606 2.733 -2.863 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.344 4.805 -0.341 1.00 0.00 H new ATOM 0 HZ PHE A 6 -7.641 4.090 -2.588 1.00 0.00 H new ATOM 117 N LYS A 7 -2.219 2.952 -0.511 1.00 0.00 N ATOM 118 CA LYS A 7 -1.568 2.380 -1.672 1.00 0.00 C ATOM 119 C LYS A 7 -0.181 1.923 -1.266 1.00 0.00 C ATOM 120 O LYS A 7 0.320 0.907 -1.747 1.00 0.00 O ATOM 121 CB LYS A 7 -1.495 3.389 -2.816 1.00 0.00 C ATOM 122 CG LYS A 7 -0.685 2.900 -4.011 1.00 0.00 C ATOM 123 CD LYS A 7 0.401 3.890 -4.413 1.00 0.00 C ATOM 124 CE LYS A 7 1.266 4.298 -3.230 1.00 0.00 C ATOM 125 NZ LYS A 7 1.409 5.779 -3.132 1.00 0.00 N ATOM 0 H LYS A 7 -2.342 3.964 -0.546 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.147 1.530 -2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.507 3.625 -3.146 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.056 4.315 -2.445 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.228 1.940 -3.770 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -1.352 2.732 -4.856 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.029 3.446 -5.185 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.060 4.777 -4.848 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.827 3.914 -2.309 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.252 3.843 -3.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.346 6.061 -3.485 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.671 6.238 -3.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.310 6.072 -2.139 1.00 0.00 H new ATOM 139 N LYS A 8 0.412 2.661 -0.324 1.00 0.00 N ATOM 140 CA LYS A 8 1.723 2.311 0.212 1.00 0.00 C ATOM 141 C LYS A 8 1.638 0.905 0.743 1.00 0.00 C ATOM 142 O LYS A 8 2.409 0.004 0.381 1.00 0.00 O ATOM 143 CB LYS A 8 2.110 3.252 1.361 1.00 0.00 C ATOM 144 CG LYS A 8 2.986 4.422 0.955 1.00 0.00 C ATOM 145 CD LYS A 8 2.457 5.108 -0.290 1.00 0.00 C ATOM 146 CE LYS A 8 3.583 5.461 -1.249 1.00 0.00 C ATOM 147 NZ LYS A 8 3.607 6.916 -1.566 1.00 0.00 N ATOM 0 H LYS A 8 0.003 3.503 0.081 1.00 0.00 H new ATOM 0 HA LYS A 8 2.474 2.398 -0.573 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.199 3.639 1.818 1.00 0.00 H new ATOM 0 HB3 LYS A 8 2.630 2.675 2.126 1.00 0.00 H new ATOM 0 HG2 LYS A 8 3.037 5.140 1.773 1.00 0.00 H new ATOM 0 HG3 LYS A 8 4.002 4.071 0.774 1.00 0.00 H new ATOM 0 HD2 LYS A 8 1.742 4.456 -0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.920 6.013 -0.008 1.00 0.00 H new ATOM 0 HE2 LYS A 8 4.538 5.169 -0.811 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.467 4.891 -2.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 3.953 7.054 -2.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.646 7.305 -1.482 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 4.238 7.406 -0.900 1.00 0.00 H new ATOM 161 N LYS A 9 0.652 0.733 1.599 1.00 0.00 N ATOM 162 CA LYS A 9 0.392 -0.559 2.194 1.00 0.00 C ATOM 163 C LYS A 9 0.028 -1.562 1.113 1.00 0.00 C ATOM 164 O LYS A 9 0.157 -2.771 1.304 1.00 0.00 O ATOM 165 CB LYS A 9 -0.721 -0.461 3.236 1.00 0.00 C ATOM 166 CG LYS A 9 -0.315 0.297 4.493 1.00 0.00 C ATOM 167 CD LYS A 9 -1.325 1.382 4.845 1.00 0.00 C ATOM 168 CE LYS A 9 -1.050 1.987 6.215 1.00 0.00 C ATOM 169 NZ LYS A 9 -1.922 1.398 7.269 1.00 0.00 N ATOM 0 H LYS A 9 0.017 1.474 1.898 1.00 0.00 H new ATOM 0 HA LYS A 9 1.296 -0.900 2.700 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -1.584 0.031 2.788 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -1.036 -1.467 3.514 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -0.224 -0.400 5.326 1.00 0.00 H new ATOM 0 HG3 LYS A 9 0.667 0.747 4.346 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -1.295 2.166 4.089 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -2.331 0.962 4.828 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -0.004 1.828 6.479 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -1.208 3.065 6.174 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.703 1.837 8.186 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.919 1.572 7.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -1.753 0.373 7.327 1.00 0.00 H new ATOM 183 N LEU A 10 -0.387 -1.052 -0.041 1.00 0.00 N ATOM 184 CA LEU A 10 -0.720 -1.912 -1.157 1.00 0.00 C ATOM 185 C LEU A 10 0.546 -2.270 -1.915 1.00 0.00 C ATOM 186 O LEU A 10 0.545 -3.169 -2.754 1.00 0.00 O ATOM 187 CB LEU A 10 -1.729 -1.238 -2.085 1.00 0.00 C ATOM 188 CG LEU A 10 -2.769 -2.187 -2.673 1.00 0.00 C ATOM 189 CD1 LEU A 10 -4.165 -1.587 -2.584 1.00 0.00 C ATOM 190 CD2 LEU A 10 -2.423 -2.536 -4.115 1.00 0.00 C ATOM 0 H LEU A 10 -0.498 -0.054 -0.222 1.00 0.00 H new ATOM 0 HA LEU A 10 -1.180 -2.823 -0.774 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -2.243 -0.450 -1.534 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.190 -0.757 -2.901 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.759 -3.106 -2.086 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.888 -2.283 -3.010 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.414 -1.399 -1.540 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.194 -0.649 -3.139 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -3.177 -3.214 -4.516 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.398 -1.626 -4.714 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.446 -3.019 -4.148 1.00 0.00 H new ATOM 202 N LEU A 11 1.637 -1.585 -1.581 1.00 0.00 N ATOM 203 CA LEU A 11 2.920 -1.866 -2.206 1.00 0.00 C ATOM 204 C LEU A 11 3.451 -3.145 -1.608 1.00 0.00 C ATOM 205 O LEU A 11 3.874 -4.059 -2.313 1.00 0.00 O ATOM 206 CB LEU A 11 3.910 -0.726 -1.974 1.00 0.00 C ATOM 207 CG LEU A 11 3.375 0.667 -2.299 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.400 1.729 -1.926 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.013 0.768 -3.775 1.00 0.00 C ATOM 0 H LEU A 11 1.656 -0.838 -0.887 1.00 0.00 H new ATOM 0 HA LEU A 11 2.790 -1.967 -3.284 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.224 -0.744 -0.930 1.00 0.00 H new ATOM 0 HB3 LEU A 11 4.799 -0.908 -2.578 1.00 0.00 H new ATOM 0 HG LEU A 11 2.473 0.837 -1.712 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.004 2.716 -2.164 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.612 1.671 -0.859 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.319 1.562 -2.488 1.00 0.00 H new ATOM 0 HD21 LEU A 11 2.633 1.767 -3.989 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.899 0.579 -4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.247 0.030 -4.013 1.00 0.00 H new ATOM 221 N LYS A 12 3.383 -3.216 -0.288 1.00 0.00 N ATOM 222 CA LYS A 12 3.815 -4.408 0.419 1.00 0.00 C ATOM 223 C LYS A 12 2.874 -5.551 0.066 1.00 0.00 C ATOM 224 O LYS A 12 3.300 -6.699 -0.088 1.00 0.00 O ATOM 225 CB LYS A 12 3.864 -4.143 1.937 1.00 0.00 C ATOM 226 CG LYS A 12 3.053 -5.108 2.802 1.00 0.00 C ATOM 227 CD LYS A 12 1.746 -4.480 3.267 1.00 0.00 C ATOM 228 CE LYS A 12 0.545 -5.319 2.857 1.00 0.00 C ATOM 229 NZ LYS A 12 0.014 -6.129 3.992 1.00 0.00 N ATOM 0 H LYS A 12 3.035 -2.467 0.311 1.00 0.00 H new ATOM 0 HA LYS A 12 4.825 -4.684 0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.904 -4.179 2.261 1.00 0.00 H new ATOM 0 HB3 LYS A 12 3.508 -3.130 2.123 1.00 0.00 H new ATOM 0 HG2 LYS A 12 2.840 -6.015 2.235 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.643 -5.405 3.669 1.00 0.00 H new ATOM 0 HD2 LYS A 12 1.760 -4.369 4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 12 1.652 -3.479 2.846 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -0.241 -4.666 2.479 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.828 -5.982 2.040 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -0.888 -6.565 3.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.698 -6.873 4.237 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.138 -5.514 4.816 1.00 0.00 H new ATOM 243 N SER A 13 1.593 -5.222 -0.096 1.00 0.00 N ATOM 244 CA SER A 13 0.605 -6.217 -0.470 1.00 0.00 C ATOM 245 C SER A 13 0.713 -6.515 -1.956 1.00 0.00 C ATOM 246 O SER A 13 0.241 -7.542 -2.432 1.00 0.00 O ATOM 247 CB SER A 13 -0.808 -5.741 -0.117 1.00 0.00 C ATOM 248 OG SER A 13 -1.790 -6.471 -0.832 1.00 0.00 O ATOM 0 H SER A 13 1.223 -4.279 0.026 1.00 0.00 H new ATOM 0 HA SER A 13 0.800 -7.132 0.090 1.00 0.00 H new ATOM 0 HB2 SER A 13 -0.975 -5.854 0.954 1.00 0.00 H new ATOM 0 HB3 SER A 13 -0.904 -4.679 -0.344 1.00 0.00 H new ATOM 0 HG SER A 13 -2.682 -6.147 -0.586 1.00 0.00 H new ATOM 254 N LEU A 14 1.360 -5.620 -2.691 1.00 0.00 N ATOM 255 CA LEU A 14 1.542 -5.824 -4.113 1.00 0.00 C ATOM 256 C LEU A 14 2.579 -6.912 -4.341 1.00 0.00 C ATOM 257 O LEU A 14 2.536 -7.631 -5.339 1.00 0.00 O ATOM 258 CB LEU A 14 1.958 -4.508 -4.803 1.00 0.00 C ATOM 259 CG LEU A 14 3.219 -4.569 -5.687 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.023 -3.759 -6.958 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.438 -4.067 -4.928 1.00 0.00 C ATOM 0 H LEU A 14 1.762 -4.756 -2.327 1.00 0.00 H new ATOM 0 HA LEU A 14 0.597 -6.142 -4.553 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.125 -4.166 -5.418 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.116 -3.753 -4.033 1.00 0.00 H new ATOM 0 HG LEU A 14 3.387 -5.611 -5.960 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.925 -3.815 -7.568 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.180 -4.161 -7.519 1.00 0.00 H new ATOM 0 HD13 LEU A 14 2.824 -2.719 -6.700 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.315 -4.120 -5.573 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.275 -3.034 -4.621 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.598 -4.687 -4.046 1.00 0.00 H new ATOM 273 N LYS A 15 3.521 -7.018 -3.411 1.00 0.00 N ATOM 274 CA LYS A 15 4.579 -8.008 -3.514 1.00 0.00 C ATOM 275 C LYS A 15 4.118 -9.377 -3.026 1.00 0.00 C ATOM 276 O LYS A 15 3.922 -10.295 -3.820 1.00 0.00 O ATOM 277 CB LYS A 15 5.807 -7.554 -2.721 1.00 0.00 C ATOM 278 CG LYS A 15 6.948 -8.561 -2.728 1.00 0.00 C ATOM 279 CD LYS A 15 6.798 -9.579 -1.607 1.00 0.00 C ATOM 280 CE LYS A 15 8.144 -10.142 -1.182 1.00 0.00 C ATOM 281 NZ LYS A 15 8.950 -10.602 -2.347 1.00 0.00 N ATOM 0 H LYS A 15 3.571 -6.430 -2.579 1.00 0.00 H new ATOM 0 HA LYS A 15 4.844 -8.101 -4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 15 6.165 -6.610 -3.132 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.511 -7.361 -1.690 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.974 -9.076 -3.688 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.898 -8.037 -2.621 1.00 0.00 H new ATOM 0 HD2 LYS A 15 6.312 -9.110 -0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.150 -10.391 -1.936 1.00 0.00 H new ATOM 0 HE2 LYS A 15 8.699 -9.380 -0.635 1.00 0.00 H new ATOM 0 HE3 LYS A 15 7.988 -10.976 -0.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 9.732 -11.200 -2.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.346 -11.150 -2.992 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.335 -9.777 -2.850 1.00 0.00 H new ATOM 295 N ARG A 16 3.972 -9.511 -1.715 1.00 0.00 N ATOM 296 CA ARG A 16 3.560 -10.777 -1.117 1.00 0.00 C ATOM 297 C ARG A 16 2.041 -10.899 -0.959 1.00 0.00 C ATOM 298 O ARG A 16 1.556 -11.882 -0.404 1.00 0.00 O ATOM 299 CB ARG A 16 4.248 -10.971 0.240 1.00 0.00 C ATOM 300 CG ARG A 16 4.015 -12.345 0.859 1.00 0.00 C ATOM 301 CD ARG A 16 3.868 -13.431 -0.199 1.00 0.00 C ATOM 302 NE ARG A 16 3.556 -14.736 0.388 1.00 0.00 N ATOM 303 CZ ARG A 16 3.478 -15.864 -0.313 1.00 0.00 C ATOM 304 NH1 ARG A 16 3.710 -15.860 -1.623 1.00 0.00 N ATOM 305 NH2 ARG A 16 3.178 -17.003 0.299 1.00 0.00 N ATOM 0 H ARG A 16 4.132 -8.760 -1.044 1.00 0.00 H new ATOM 0 HA ARG A 16 3.870 -11.564 -1.805 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.320 -10.815 0.119 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.891 -10.207 0.930 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.848 -12.591 1.518 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.117 -12.317 1.476 1.00 0.00 H new ATOM 0 HD2 ARG A 16 3.080 -13.151 -0.898 1.00 0.00 H new ATOM 0 HD3 ARG A 16 4.792 -13.504 -0.773 1.00 0.00 H new ATOM 0 HE ARG A 16 3.389 -14.783 1.393 1.00 0.00 H new ATOM 0 HH11 ARG A 16 3.949 -14.989 -2.096 1.00 0.00 H new ATOM 0 HH12 ARG A 16 3.649 -16.728 -2.154 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.008 -17.012 1.305 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.118 -17.869 -0.236 1.00 0.00 H new ATOM 319 N LEU A 17 1.289 -9.891 -1.399 1.00 0.00 N ATOM 320 CA LEU A 17 -0.169 -9.913 -1.243 1.00 0.00 C ATOM 321 C LEU A 17 -0.522 -9.589 0.206 1.00 0.00 C ATOM 322 O LEU A 17 -1.626 -9.859 0.679 1.00 0.00 O ATOM 323 CB LEU A 17 -0.751 -11.277 -1.672 1.00 0.00 C ATOM 324 CG LEU A 17 -1.124 -12.251 -0.542 1.00 0.00 C ATOM 325 CD1 LEU A 17 -2.607 -12.157 -0.219 1.00 0.00 C ATOM 326 CD2 LEU A 17 -0.756 -13.682 -0.920 1.00 0.00 C ATOM 0 H LEU A 17 1.656 -9.059 -1.860 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.613 -9.159 -1.893 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.642 -11.094 -2.272 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.026 -11.769 -2.320 1.00 0.00 H new ATOM 0 HG LEU A 17 -0.557 -11.971 0.346 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.850 -12.854 0.583 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.847 -11.142 0.098 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.189 -12.407 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.028 -14.355 -0.107 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -1.293 -13.969 -1.824 1.00 0.00 H new ATOM 0 HD23 LEU A 17 0.317 -13.746 -1.100 1.00 0.00 H new ATOM 338 N GLY A 18 0.444 -8.998 0.900 1.00 0.00 N ATOM 339 CA GLY A 18 0.252 -8.629 2.291 1.00 0.00 C ATOM 340 C GLY A 18 0.462 -9.795 3.240 1.00 0.00 C ATOM 341 O GLY A 18 1.198 -9.677 4.217 1.00 99.99 O ATOM 0 H GLY A 18 1.362 -8.766 0.522 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.944 -7.827 2.549 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.756 -8.236 2.423 1.00 0.00 H new TER 345 GLY A 18