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+ 177:sc= -1.05 (180deg=-1.07) 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 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+ -166:sc= -0.0342 (180deg=-0.256) USER MOD Single : A 19 LYS NZ :NH3+ -149:sc= -0.159 (180deg=-0.921) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 11.956 5.650 -1.346 1.00 0.00 N ATOM 2 CA LYS A 1 10.503 5.672 -1.011 1.00 0.00 C ATOM 3 C LYS A 1 9.976 4.242 -0.870 1.00 0.00 C ATOM 4 O LYS A 1 9.693 3.777 0.216 1.00 0.00 O ATOM 5 CB LYS A 1 9.833 6.376 -2.192 1.00 0.00 C ATOM 6 CG LYS A 1 9.833 7.887 -1.953 1.00 0.00 C ATOM 7 CD LYS A 1 8.407 8.427 -2.086 1.00 0.00 C ATOM 8 CE LYS A 1 7.879 8.826 -0.706 1.00 0.00 C ATOM 9 NZ LYS A 1 6.581 8.107 -0.566 1.00 0.00 N ATOM 0 H1 LYS A 1 12.294 6.623 -1.490 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.486 5.211 -0.566 1.00 0.00 H new ATOM 0 H3 LYS A 1 12.103 5.100 -2.216 1.00 0.00 H new ATOM 0 HA LYS A 1 10.303 6.181 -0.068 1.00 0.00 H new ATOM 0 HB2 LYS A 1 10.363 6.143 -3.116 1.00 0.00 H new ATOM 0 HB3 LYS A 1 8.811 6.016 -2.311 1.00 0.00 H new ATOM 0 HG2 LYS A 1 10.226 8.109 -0.961 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.488 8.379 -2.672 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.394 9.288 -2.754 1.00 0.00 H new ATOM 0 HD3 LYS A 1 7.760 7.670 -2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.576 8.539 0.081 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.742 9.905 -0.633 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 6.158 8.331 0.357 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 5.935 8.405 -1.325 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 6.743 7.082 -0.633 1.00 0.00 H new ATOM 25 N ALA A 2 9.846 3.539 -1.963 1.00 0.00 N ATOM 26 CA ALA A 2 9.341 2.137 -1.893 1.00 0.00 C ATOM 27 C ALA A 2 10.510 1.166 -1.699 1.00 0.00 C ATOM 28 O ALA A 2 10.721 0.267 -2.488 1.00 0.00 O ATOM 29 CB ALA A 2 8.658 1.897 -3.240 1.00 0.00 C ATOM 0 H ALA A 2 10.067 3.874 -2.901 1.00 0.00 H new ATOM 0 HA ALA A 2 8.658 1.982 -1.058 1.00 0.00 H new ATOM 0 HB1 ALA A 2 8.258 0.884 -3.270 1.00 0.00 H new ATOM 0 HB2 ALA A 2 7.845 2.612 -3.368 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.383 2.024 -4.044 1.00 0.00 H new ATOM 35 N LYS A 3 11.271 1.342 -0.654 1.00 0.00 N ATOM 36 CA LYS A 3 12.426 0.431 -0.411 1.00 0.00 C ATOM 37 C LYS A 3 12.523 0.081 1.077 1.00 0.00 C ATOM 38 O LYS A 3 13.572 0.175 1.684 1.00 0.00 O ATOM 39 CB LYS A 3 13.663 1.214 -0.869 1.00 0.00 C ATOM 40 CG LYS A 3 13.539 2.679 -0.444 1.00 0.00 C ATOM 41 CD LYS A 3 14.933 3.299 -0.322 1.00 0.00 C ATOM 42 CE LYS A 3 14.902 4.739 -0.842 1.00 0.00 C ATOM 43 NZ LYS A 3 16.332 5.155 -0.912 1.00 0.00 N ATOM 0 H LYS A 3 11.143 2.077 0.042 1.00 0.00 H new ATOM 0 HA LYS A 3 12.326 -0.512 -0.949 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.562 0.776 -0.436 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.766 1.148 -1.952 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.947 3.231 -1.174 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.015 2.748 0.509 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.259 3.284 0.718 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.654 2.712 -0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.426 4.795 -1.821 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.335 5.388 -0.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.392 6.133 -1.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 16.757 5.098 0.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 16.846 4.524 -1.560 1.00 0.00 H new ATOM 57 N LEU A 4 11.433 -0.329 1.665 1.00 0.00 N ATOM 58 CA LEU A 4 11.446 -0.696 3.109 1.00 0.00 C ATOM 59 C LEU A 4 10.746 -2.035 3.310 1.00 0.00 C ATOM 60 O LEU A 4 11.370 -3.070 3.430 1.00 0.00 O ATOM 61 CB LEU A 4 10.671 0.421 3.810 1.00 0.00 C ATOM 62 CG LEU A 4 11.591 1.622 4.019 1.00 0.00 C ATOM 63 CD1 LEU A 4 10.768 2.831 4.467 1.00 0.00 C ATOM 64 CD2 LEU A 4 12.625 1.283 5.093 1.00 0.00 C ATOM 0 H LEU A 4 10.528 -0.426 1.204 1.00 0.00 H new ATOM 0 HA LEU A 4 12.457 -0.798 3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.807 0.710 3.212 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.291 0.069 4.769 1.00 0.00 H new ATOM 0 HG LEU A 4 12.097 1.859 3.083 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.428 3.686 4.615 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.029 3.071 3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.260 2.599 5.403 1.00 0.00 H new ATOM 0 HD21 LEU A 4 13.284 2.137 5.246 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.115 1.046 6.027 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.214 0.423 4.773 1.00 0.00 H new ATOM 76 N PHE A 5 9.452 -2.010 3.339 1.00 0.00 N ATOM 77 CA PHE A 5 8.673 -3.268 3.526 1.00 0.00 C ATOM 78 C PHE A 5 8.763 -4.130 2.261 1.00 0.00 C ATOM 79 O PHE A 5 9.687 -4.009 1.482 1.00 0.00 O ATOM 80 CB PHE A 5 7.234 -2.805 3.766 1.00 0.00 C ATOM 81 CG PHE A 5 6.559 -3.717 4.762 1.00 0.00 C ATOM 82 CD1 PHE A 5 7.161 -3.972 6.000 1.00 0.00 C ATOM 83 CD2 PHE A 5 5.327 -4.305 4.449 1.00 0.00 C ATOM 84 CE1 PHE A 5 6.532 -4.816 6.924 1.00 0.00 C ATOM 85 CE2 PHE A 5 4.699 -5.149 5.373 1.00 0.00 C ATOM 86 CZ PHE A 5 5.301 -5.404 6.610 1.00 0.00 C ATOM 0 H PHE A 5 8.888 -1.166 3.241 1.00 0.00 H new ATOM 0 HA PHE A 5 9.046 -3.875 4.351 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.230 -1.780 4.137 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.681 -2.806 2.827 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.110 -3.518 6.243 1.00 0.00 H new ATOM 0 HD2 PHE A 5 4.861 -4.107 3.495 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.997 -5.013 7.879 1.00 0.00 H new ATOM 0 HE2 PHE A 5 3.750 -5.603 5.131 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.816 -6.055 7.323 1.00 0.00 H new ATOM 96 N LYS A 6 7.812 -4.997 2.051 1.00 0.00 N ATOM 97 CA LYS A 6 7.850 -5.860 0.835 1.00 0.00 C ATOM 98 C LYS A 6 6.476 -5.889 0.164 1.00 0.00 C ATOM 99 O LYS A 6 6.116 -6.844 -0.495 1.00 0.00 O ATOM 100 CB LYS A 6 8.229 -7.250 1.347 1.00 0.00 C ATOM 101 CG LYS A 6 7.072 -7.827 2.165 1.00 0.00 C ATOM 102 CD LYS A 6 7.340 -9.305 2.453 1.00 0.00 C ATOM 103 CE LYS A 6 8.485 -9.427 3.461 1.00 0.00 C ATOM 104 NZ LYS A 6 7.822 -9.452 4.795 1.00 0.00 N ATOM 0 H LYS A 6 7.012 -5.146 2.666 1.00 0.00 H new ATOM 0 HA LYS A 6 8.557 -5.494 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.459 -7.908 0.509 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.128 -7.190 1.961 1.00 0.00 H new ATOM 0 HG2 LYS A 6 6.963 -7.277 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.135 -7.716 1.619 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.441 -9.779 2.848 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.596 -9.826 1.530 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.065 -10.334 3.291 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.175 -8.587 3.379 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.543 -9.534 5.540 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.283 -8.573 4.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.177 -10.266 4.847 1.00 0.00 H new ATOM 118 N LYS A 7 5.706 -4.850 0.322 1.00 0.00 N ATOM 119 CA LYS A 7 4.359 -4.822 -0.313 1.00 0.00 C ATOM 120 C LYS A 7 4.020 -3.398 -0.762 1.00 0.00 C ATOM 121 O LYS A 7 3.775 -2.525 0.048 1.00 0.00 O ATOM 122 CB LYS A 7 3.392 -5.281 0.780 1.00 0.00 C ATOM 123 CG LYS A 7 3.509 -6.795 0.975 1.00 0.00 C ATOM 124 CD LYS A 7 2.318 -7.292 1.799 1.00 0.00 C ATOM 125 CE LYS A 7 2.552 -8.744 2.221 1.00 0.00 C ATOM 126 NZ LYS A 7 1.932 -8.858 3.571 1.00 0.00 N ATOM 0 H LYS A 7 5.950 -4.020 0.862 1.00 0.00 H new ATOM 0 HA LYS A 7 4.306 -5.459 -1.196 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.615 -4.767 1.715 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.370 -5.018 0.508 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.532 -7.297 0.008 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.443 -7.037 1.482 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.186 -6.664 2.680 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.402 -7.217 1.213 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.094 -9.438 1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.616 -8.979 2.254 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.052 -9.828 3.927 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.392 -8.190 4.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.918 -8.636 3.507 1.00 0.00 H new ATOM 140 N ILE A 8 4.005 -3.154 -2.045 1.00 0.00 N ATOM 141 CA ILE A 8 3.681 -1.783 -2.537 1.00 0.00 C ATOM 142 C ILE A 8 2.561 -1.838 -3.581 1.00 0.00 C ATOM 143 O ILE A 8 1.829 -0.887 -3.769 1.00 0.00 O ATOM 144 CB ILE A 8 4.973 -1.267 -3.167 1.00 0.00 C ATOM 145 CG1 ILE A 8 6.129 -1.449 -2.169 1.00 0.00 C ATOM 146 CG2 ILE A 8 4.799 0.214 -3.518 1.00 0.00 C ATOM 147 CD1 ILE A 8 7.234 -0.418 -2.435 1.00 0.00 C ATOM 0 H ILE A 8 4.202 -3.842 -2.772 1.00 0.00 H new ATOM 0 HA ILE A 8 3.332 -1.134 -1.733 1.00 0.00 H new ATOM 0 HB ILE A 8 5.200 -1.824 -4.076 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.758 -1.339 -1.150 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.535 -2.457 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.717 0.591 -3.969 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.976 0.326 -4.223 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.580 0.779 -2.612 1.00 0.00 H new ATOM 0 HD11 ILE A 8 8.044 -0.561 -1.720 1.00 0.00 H new ATOM 0 HD12 ILE A 8 7.616 -0.547 -3.448 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.827 0.587 -2.327 1.00 0.00 H new ATOM 159 N GLY A 9 2.420 -2.942 -4.262 1.00 0.00 N ATOM 160 CA GLY A 9 1.346 -3.048 -5.289 1.00 0.00 C ATOM 161 C GLY A 9 0.179 -3.862 -4.728 1.00 0.00 C ATOM 162 O GLY A 9 -0.830 -4.048 -5.378 1.00 0.00 O ATOM 0 H GLY A 9 3.001 -3.773 -4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.004 -2.054 -5.576 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.735 -3.524 -6.189 1.00 0.00 H new ATOM 166 N ILE A 10 0.311 -4.355 -3.529 1.00 0.00 N ATOM 167 CA ILE A 10 -0.787 -5.164 -2.932 1.00 0.00 C ATOM 168 C ILE A 10 -1.364 -4.466 -1.701 1.00 0.00 C ATOM 169 O ILE A 10 -2.337 -4.909 -1.124 1.00 0.00 O ATOM 170 CB ILE A 10 -0.123 -6.475 -2.530 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.716 -6.994 -3.698 1.00 0.00 C ATOM 172 CG2 ILE A 10 -1.199 -7.500 -2.169 1.00 0.00 C ATOM 173 CD1 ILE A 10 1.125 -8.442 -3.428 1.00 0.00 C ATOM 0 H ILE A 10 1.132 -4.233 -2.936 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.614 -5.309 -3.627 1.00 0.00 H new ATOM 0 HB ILE A 10 0.521 -6.312 -1.666 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.146 -6.933 -4.625 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.602 -6.373 -3.827 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.725 -8.439 -1.881 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.795 -7.124 -1.337 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.845 -7.669 -3.031 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.723 -8.812 -4.261 1.00 0.00 H new ATOM 0 HD12 ILE A 10 1.711 -8.489 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.232 -9.058 -3.320 1.00 0.00 H new ATOM 185 N GLY A 11 -0.771 -3.385 -1.291 1.00 0.00 N ATOM 186 CA GLY A 11 -1.290 -2.671 -0.093 1.00 0.00 C ATOM 187 C GLY A 11 -2.038 -1.417 -0.530 1.00 0.00 C ATOM 188 O GLY A 11 -2.771 -0.825 0.231 1.00 0.00 O ATOM 0 H GLY A 11 0.048 -2.964 -1.730 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.954 -3.324 0.473 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.466 -2.403 0.569 1.00 0.00 H new ATOM 192 N LYS A 12 -1.861 -1.012 -1.754 1.00 0.00 N ATOM 193 CA LYS A 12 -2.565 0.207 -2.244 1.00 0.00 C ATOM 194 C LYS A 12 -4.067 -0.060 -2.350 1.00 0.00 C ATOM 195 O LYS A 12 -4.879 0.828 -2.184 1.00 0.00 O ATOM 196 CB LYS A 12 -1.970 0.485 -3.624 1.00 0.00 C ATOM 197 CG LYS A 12 -2.145 -0.744 -4.519 1.00 0.00 C ATOM 198 CD LYS A 12 -3.306 -0.512 -5.489 1.00 0.00 C ATOM 199 CE LYS A 12 -2.964 0.644 -6.432 1.00 0.00 C ATOM 200 NZ LYS A 12 -4.280 1.145 -6.916 1.00 0.00 N ATOM 0 H LYS A 12 -1.260 -1.471 -2.438 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.439 1.055 -1.571 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.460 1.348 -4.075 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.912 0.732 -3.532 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.227 -0.936 -5.074 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -2.339 -1.626 -3.909 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.500 -1.418 -6.063 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.217 -0.285 -4.935 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.410 1.426 -5.913 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.340 0.307 -7.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.130 1.940 -7.569 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.782 0.380 -7.411 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -4.849 1.465 -6.106 1.00 0.00 H new ATOM 214 N PHE A 13 -4.443 -1.278 -2.624 1.00 0.00 N ATOM 215 CA PHE A 13 -5.892 -1.602 -2.738 1.00 0.00 C ATOM 216 C PHE A 13 -6.576 -1.411 -1.392 1.00 0.00 C ATOM 217 O PHE A 13 -7.385 -0.524 -1.206 1.00 0.00 O ATOM 218 CB PHE A 13 -5.934 -3.070 -3.160 1.00 0.00 C ATOM 219 CG PHE A 13 -7.336 -3.437 -3.581 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.849 -2.971 -4.798 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.122 -4.246 -2.754 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.149 -3.316 -5.186 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.421 -4.591 -3.141 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.936 -4.126 -4.357 1.00 0.00 C ATOM 0 H PHE A 13 -3.809 -2.063 -2.774 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.408 -0.959 -3.451 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.240 -3.242 -3.983 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.614 -3.705 -2.334 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.242 -2.346 -5.437 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.725 -4.605 -1.816 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.545 -2.958 -6.125 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.027 -5.216 -2.502 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.939 -4.392 -4.656 1.00 0.00 H new ATOM 234 N LEU A 14 -6.249 -2.240 -0.455 1.00 0.00 N ATOM 235 CA LEU A 14 -6.868 -2.123 0.897 1.00 0.00 C ATOM 236 C LEU A 14 -6.716 -0.694 1.411 1.00 0.00 C ATOM 237 O LEU A 14 -7.499 -0.218 2.210 1.00 0.00 O ATOM 238 CB LEU A 14 -6.100 -3.104 1.785 1.00 0.00 C ATOM 239 CG LEU A 14 -6.322 -4.535 1.289 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.150 -5.416 1.726 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.618 -5.087 1.889 1.00 0.00 C ATOM 0 H LEU A 14 -5.577 -3.000 -0.560 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.934 -2.350 0.886 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.037 -2.865 1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.434 -3.012 2.818 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.392 -4.533 0.201 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.309 -6.435 1.372 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -4.224 -5.026 1.304 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.081 -5.416 2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -7.777 -6.106 1.536 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.545 -5.087 2.977 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.456 -4.462 1.582 1.00 0.00 H new ATOM 253 N HIS A 15 -5.718 -0.006 0.944 1.00 0.00 N ATOM 254 CA HIS A 15 -5.504 1.405 1.383 1.00 0.00 C ATOM 255 C HIS A 15 -6.503 2.317 0.680 1.00 0.00 C ATOM 256 O HIS A 15 -7.229 3.065 1.304 1.00 0.00 O ATOM 257 CB HIS A 15 -4.086 1.756 0.941 1.00 0.00 C ATOM 258 CG HIS A 15 -3.582 2.921 1.747 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.316 4.153 1.172 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.293 3.060 3.082 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.887 4.973 2.148 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.853 4.356 3.333 1.00 0.00 N ATOM 0 H HIS A 15 -5.035 -0.358 0.273 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.638 1.525 2.458 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.429 0.897 1.075 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.076 2.003 -0.121 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.392 2.282 3.824 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.605 6.004 1.993 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.566 4.750 4.229 1.00 0.00 H new ATOM 270 N SER A 16 -6.540 2.256 -0.620 1.00 0.00 N ATOM 271 CA SER A 16 -7.493 3.114 -1.378 1.00 0.00 C ATOM 272 C SER A 16 -8.924 2.757 -0.993 1.00 0.00 C ATOM 273 O SER A 16 -9.782 3.608 -0.868 1.00 0.00 O ATOM 274 CB SER A 16 -7.232 2.799 -2.851 1.00 0.00 C ATOM 275 OG SER A 16 -6.143 3.588 -3.310 1.00 0.00 O ATOM 0 H SER A 16 -5.952 1.649 -1.192 1.00 0.00 H new ATOM 0 HA SER A 16 -7.359 4.175 -1.167 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.007 1.740 -2.975 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.123 3.007 -3.443 1.00 0.00 H new ATOM 0 HG SER A 16 -5.970 3.389 -4.254 1.00 0.00 H new ATOM 281 N ALA A 17 -9.176 1.501 -0.794 1.00 0.00 N ATOM 282 CA ALA A 17 -10.546 1.058 -0.405 1.00 0.00 C ATOM 283 C ALA A 17 -10.996 1.802 0.855 1.00 0.00 C ATOM 284 O ALA A 17 -12.040 2.424 0.881 1.00 0.00 O ATOM 285 CB ALA A 17 -10.417 -0.442 -0.129 1.00 0.00 C ATOM 0 H ALA A 17 -8.490 0.752 -0.883 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.285 1.263 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.387 -0.843 0.164 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.072 -0.949 -1.030 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.700 -0.604 0.676 1.00 0.00 H new ATOM 291 N LYS A 18 -10.215 1.747 1.900 1.00 0.00 N ATOM 292 CA LYS A 18 -10.597 2.456 3.154 1.00 0.00 C ATOM 293 C LYS A 18 -10.412 3.962 2.979 1.00 0.00 C ATOM 294 O LYS A 18 -10.946 4.760 3.722 1.00 0.00 O ATOM 295 CB LYS A 18 -9.648 1.918 4.224 1.00 0.00 C ATOM 296 CG LYS A 18 -10.320 2.014 5.593 1.00 0.00 C ATOM 297 CD LYS A 18 -9.281 1.766 6.688 1.00 0.00 C ATOM 298 CE LYS A 18 -8.878 3.099 7.320 1.00 0.00 C ATOM 299 NZ LYS A 18 -7.620 3.488 6.623 1.00 0.00 N ATOM 0 H LYS A 18 -9.330 1.242 1.939 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.641 2.291 3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.387 0.882 4.007 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.719 2.488 4.222 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.771 2.998 5.721 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.125 1.282 5.667 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.690 1.100 7.448 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.405 1.271 6.268 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.654 3.852 7.184 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.719 2.996 8.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.154 4.255 7.149 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -6.984 2.667 6.571 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.843 3.814 5.661 1.00 0.00 H new ATOM 313 N LYS A 19 -9.660 4.348 1.993 1.00 0.00 N ATOM 314 CA LYS A 19 -9.430 5.802 1.746 1.00 0.00 C ATOM 315 C LYS A 19 -10.762 6.496 1.455 1.00 0.00 C ATOM 316 O LYS A 19 -11.186 7.382 2.170 1.00 0.00 O ATOM 317 CB LYS A 19 -8.526 5.855 0.515 1.00 0.00 C ATOM 318 CG LYS A 19 -7.559 7.036 0.634 1.00 0.00 C ATOM 319 CD LYS A 19 -8.309 8.338 0.349 1.00 0.00 C ATOM 320 CE LYS A 19 -8.399 8.560 -1.163 1.00 0.00 C ATOM 321 NZ LYS A 19 -7.015 8.911 -1.586 1.00 0.00 N ATOM 0 H LYS A 19 -9.190 3.719 1.341 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.982 6.304 2.604 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.968 4.924 0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.130 5.956 -0.387 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.124 7.065 1.633 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.734 6.917 -0.069 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -9.309 8.295 0.780 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -7.795 9.176 0.820 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.752 7.664 -1.673 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.100 9.360 -1.403 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.054 9.554 -2.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.520 9.378 -0.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.503 8.046 -1.852 1.00 0.00 H new ATOM 335 N PHE A 20 -11.421 6.094 0.405 1.00 0.00 N ATOM 336 CA PHE A 20 -12.726 6.719 0.054 1.00 0.00 C ATOM 337 C PHE A 20 -13.853 6.062 0.861 1.00 0.00 C ATOM 338 O PHE A 20 -14.496 5.140 0.398 1.00 0.00 O ATOM 339 CB PHE A 20 -12.890 6.455 -1.449 1.00 0.00 C ATOM 340 CG PHE A 20 -14.350 6.510 -1.830 1.00 0.00 C ATOM 341 CD1 PHE A 20 -15.126 7.619 -1.473 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.927 5.451 -2.540 1.00 0.00 C ATOM 343 CE1 PHE A 20 -16.480 7.668 -1.825 1.00 0.00 C ATOM 344 CE2 PHE A 20 -16.280 5.498 -2.892 1.00 0.00 C ATOM 345 CZ PHE A 20 -17.058 6.608 -2.535 1.00 0.00 C ATOM 0 H PHE A 20 -11.111 5.357 -0.228 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.762 7.784 0.281 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.329 7.196 -2.019 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.477 5.478 -1.702 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.680 8.437 -0.926 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.327 4.597 -2.816 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -17.079 8.523 -1.549 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.725 4.680 -3.438 1.00 0.00 H new ATOM 0 HZ PHE A 20 -18.102 6.646 -2.807 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.122 6.505 2.059 1.00 0.00 N TER 358 NH2 A 21