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+ 147:sc= 0.0459 (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 HD1:sc= -0.18 X(o=-0.18,f=-0.41) USER MOD Single : A 16 SER OG : rot -94:sc= -1.59! 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 14.663 0.009 8.616 1.00 0.00 N ATOM 2 CA LYS A 1 14.633 -1.453 8.322 1.00 0.00 C ATOM 3 C LYS A 1 13.472 -1.780 7.378 1.00 0.00 C ATOM 4 O LYS A 1 12.500 -1.054 7.299 1.00 0.00 O ATOM 5 CB LYS A 1 14.426 -2.128 9.678 1.00 0.00 C ATOM 6 CG LYS A 1 15.784 -2.485 10.288 1.00 0.00 C ATOM 7 CD LYS A 1 15.878 -4.001 10.481 1.00 0.00 C ATOM 8 CE LYS A 1 14.758 -4.471 11.416 1.00 0.00 C ATOM 9 NZ LYS A 1 15.451 -5.165 12.539 1.00 0.00 N ATOM 0 H1 LYS A 1 15.008 0.161 9.585 1.00 0.00 H new ATOM 0 H2 LYS A 1 15.297 0.485 7.944 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.704 0.401 8.525 1.00 0.00 H new ATOM 0 HA LYS A 1 15.546 -1.793 7.833 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.879 -1.463 10.347 1.00 0.00 H new ATOM 0 HB3 LYS A 1 13.822 -3.027 9.559 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.588 -2.141 9.638 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.909 -1.978 11.245 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.798 -4.506 9.518 1.00 0.00 H new ATOM 0 HD3 LYS A 1 16.849 -4.265 10.899 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.168 -3.629 11.778 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.072 -5.143 10.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 14.746 -5.514 13.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 15.999 -5.967 12.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.092 -4.499 13.016 1.00 0.00 H new ATOM 25 N LEU A 2 13.565 -2.867 6.661 1.00 0.00 N ATOM 26 CA LEU A 2 12.468 -3.241 5.724 1.00 0.00 C ATOM 27 C LEU A 2 12.316 -2.174 4.637 1.00 0.00 C ATOM 28 O LEU A 2 12.393 -0.989 4.902 1.00 0.00 O ATOM 29 CB LEU A 2 11.212 -3.308 6.594 1.00 0.00 C ATOM 30 CG LEU A 2 10.472 -4.618 6.318 1.00 0.00 C ATOM 31 CD1 LEU A 2 9.425 -4.857 7.408 1.00 0.00 C ATOM 32 CD2 LEU A 2 9.778 -4.530 4.958 1.00 0.00 C ATOM 0 H LEU A 2 14.354 -3.513 6.684 1.00 0.00 H new ATOM 0 HA LEU A 2 12.661 -4.185 5.215 1.00 0.00 H new ATOM 0 HB2 LEU A 2 11.483 -3.245 7.648 1.00 0.00 H new ATOM 0 HB3 LEU A 2 10.563 -2.459 6.381 1.00 0.00 H new ATOM 0 HG LEU A 2 11.184 -5.443 6.314 1.00 0.00 H new ATOM 0 HD11 LEU A 2 8.899 -5.791 7.209 1.00 0.00 H new ATOM 0 HD12 LEU A 2 9.917 -4.918 8.379 1.00 0.00 H new ATOM 0 HD13 LEU A 2 8.711 -4.033 7.414 1.00 0.00 H new ATOM 0 HD21 LEU A 2 9.250 -5.462 4.758 1.00 0.00 H new ATOM 0 HD22 LEU A 2 9.067 -3.704 4.965 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.522 -4.361 4.180 1.00 0.00 H new ATOM 44 N LYS A 3 12.104 -2.581 3.414 1.00 0.00 N ATOM 45 CA LYS A 3 11.951 -1.586 2.312 1.00 0.00 C ATOM 46 C LYS A 3 10.791 -1.981 1.393 1.00 0.00 C ATOM 47 O LYS A 3 10.602 -1.410 0.337 1.00 0.00 O ATOM 48 CB LYS A 3 13.277 -1.629 1.551 1.00 0.00 C ATOM 49 CG LYS A 3 13.353 -2.916 0.727 1.00 0.00 C ATOM 50 CD LYS A 3 14.781 -3.110 0.214 1.00 0.00 C ATOM 51 CE LYS A 3 14.747 -3.465 -1.274 1.00 0.00 C ATOM 52 NZ LYS A 3 14.705 -4.953 -1.315 1.00 0.00 N ATOM 0 H LYS A 3 12.030 -3.558 3.130 1.00 0.00 H new ATOM 0 HA LYS A 3 11.729 -0.588 2.689 1.00 0.00 H new ATOM 0 HB2 LYS A 3 13.361 -0.761 0.897 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.111 -1.583 2.251 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.055 -3.769 1.337 1.00 0.00 H new ATOM 0 HG3 LYS A 3 12.658 -2.865 -0.111 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.361 -2.200 0.368 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.276 -3.902 0.776 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.874 -3.032 -1.763 1.00 0.00 H new ATOM 0 HE3 LYS A 3 15.626 -3.081 -1.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.680 -5.272 -2.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.551 -5.337 -0.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.854 -5.290 -0.821 1.00 0.00 H new ATOM 66 N LEU A 4 10.015 -2.956 1.783 1.00 0.00 N ATOM 67 CA LEU A 4 8.869 -3.387 0.930 1.00 0.00 C ATOM 68 C LEU A 4 7.543 -3.065 1.627 1.00 0.00 C ATOM 69 O LEU A 4 6.536 -3.701 1.390 1.00 0.00 O ATOM 70 CB LEU A 4 9.038 -4.898 0.779 1.00 0.00 C ATOM 71 CG LEU A 4 9.540 -5.223 -0.627 1.00 0.00 C ATOM 72 CD1 LEU A 4 10.367 -6.508 -0.585 1.00 0.00 C ATOM 73 CD2 LEU A 4 8.345 -5.418 -1.565 1.00 0.00 C ATOM 0 H LEU A 4 10.125 -3.473 2.655 1.00 0.00 H new ATOM 0 HA LEU A 4 8.855 -2.878 -0.034 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.743 -5.271 1.522 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.088 -5.400 0.961 1.00 0.00 H new ATOM 0 HG LEU A 4 10.157 -4.402 -0.992 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.726 -6.742 -1.587 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.217 -6.372 0.083 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.748 -7.328 -0.221 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.704 -5.650 -2.568 1.00 0.00 H new ATOM 0 HD22 LEU A 4 7.727 -6.239 -1.202 1.00 0.00 H new ATOM 0 HD23 LEU A 4 7.752 -4.504 -1.594 1.00 0.00 H new ATOM 85 N PHE A 5 7.541 -2.089 2.490 1.00 0.00 N ATOM 86 CA PHE A 5 6.282 -1.733 3.209 1.00 0.00 C ATOM 87 C PHE A 5 5.289 -1.076 2.255 1.00 0.00 C ATOM 88 O PHE A 5 4.098 -1.072 2.486 1.00 0.00 O ATOM 89 CB PHE A 5 6.710 -0.750 4.298 1.00 0.00 C ATOM 90 CG PHE A 5 6.465 -1.364 5.655 1.00 0.00 C ATOM 91 CD1 PHE A 5 6.822 -2.697 5.895 1.00 0.00 C ATOM 92 CD2 PHE A 5 5.879 -0.603 6.674 1.00 0.00 C ATOM 93 CE1 PHE A 5 6.593 -3.268 7.152 1.00 0.00 C ATOM 94 CE2 PHE A 5 5.651 -1.175 7.931 1.00 0.00 C ATOM 95 CZ PHE A 5 6.006 -2.507 8.170 1.00 0.00 C ATOM 0 H PHE A 5 8.354 -1.522 2.730 1.00 0.00 H new ATOM 0 HA PHE A 5 5.786 -2.611 3.623 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.765 -0.502 4.184 1.00 0.00 H new ATOM 0 HB3 PHE A 5 6.152 0.181 4.202 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.274 -3.284 5.110 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.603 0.425 6.490 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.869 -4.296 7.337 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.201 -0.587 8.717 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.827 -2.948 9.140 1.00 0.00 H new ATOM 105 N LYS A 6 5.773 -0.522 1.189 1.00 0.00 N ATOM 106 CA LYS A 6 4.861 0.141 0.212 1.00 0.00 C ATOM 107 C LYS A 6 3.956 -0.903 -0.455 1.00 0.00 C ATOM 108 O LYS A 6 2.869 -0.600 -0.907 1.00 0.00 O ATOM 109 CB LYS A 6 5.786 0.808 -0.810 1.00 0.00 C ATOM 110 CG LYS A 6 6.272 -0.225 -1.833 1.00 0.00 C ATOM 111 CD LYS A 6 5.365 -0.189 -3.064 1.00 0.00 C ATOM 112 CE LYS A 6 6.225 -0.208 -4.331 1.00 0.00 C ATOM 113 NZ LYS A 6 6.561 1.218 -4.591 1.00 0.00 N ATOM 0 H LYS A 6 6.763 -0.496 0.945 1.00 0.00 H new ATOM 0 HA LYS A 6 4.201 0.869 0.684 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.258 1.614 -1.319 1.00 0.00 H new ATOM 0 HB3 LYS A 6 6.639 1.257 -0.301 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.302 -0.012 -2.120 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.264 -1.221 -1.391 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.690 -1.045 -3.057 1.00 0.00 H new ATOM 0 HD3 LYS A 6 4.744 0.707 -3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 6 7.125 -0.806 -4.188 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.683 -0.645 -5.170 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.150 1.286 -5.445 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 5.685 1.761 -4.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.083 1.605 -3.779 1.00 0.00 H new ATOM 127 N LYS A 7 4.399 -2.128 -0.515 1.00 0.00 N ATOM 128 CA LYS A 7 3.569 -3.194 -1.148 1.00 0.00 C ATOM 129 C LYS A 7 2.263 -3.372 -0.378 1.00 0.00 C ATOM 130 O LYS A 7 1.247 -2.791 -0.705 1.00 0.00 O ATOM 131 CB LYS A 7 4.421 -4.461 -1.060 1.00 0.00 C ATOM 132 CG LYS A 7 5.012 -4.775 -2.437 1.00 0.00 C ATOM 133 CD LYS A 7 4.341 -6.026 -3.011 1.00 0.00 C ATOM 134 CE LYS A 7 3.589 -5.659 -4.292 1.00 0.00 C ATOM 135 NZ LYS A 7 2.273 -6.347 -4.176 1.00 0.00 N ATOM 0 H LYS A 7 5.301 -2.438 -0.153 1.00 0.00 H new ATOM 0 HA LYS A 7 3.300 -2.954 -2.177 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.220 -4.325 -0.332 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.814 -5.297 -0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.864 -3.930 -3.109 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.088 -4.932 -2.355 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.090 -6.789 -3.222 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.652 -6.450 -2.281 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.464 -4.580 -4.381 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.131 -5.991 -5.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 1.699 -6.143 -5.019 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.423 -7.373 -4.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.776 -6.006 -3.328 1.00 0.00 H new ATOM 149 N ILE A 8 2.288 -4.173 0.641 1.00 0.00 N ATOM 150 CA ILE A 8 1.056 -4.402 1.449 1.00 0.00 C ATOM 151 C ILE A 8 0.820 -3.225 2.400 1.00 0.00 C ATOM 152 O ILE A 8 -0.303 -2.854 2.675 1.00 0.00 O ATOM 153 CB ILE A 8 1.333 -5.681 2.242 1.00 0.00 C ATOM 154 CG1 ILE A 8 1.905 -6.749 1.307 1.00 0.00 C ATOM 155 CG2 ILE A 8 0.030 -6.190 2.860 1.00 0.00 C ATOM 156 CD1 ILE A 8 1.910 -8.103 2.019 1.00 0.00 C ATOM 0 H ILE A 8 3.112 -4.685 0.956 1.00 0.00 H new ATOM 0 HA ILE A 8 0.166 -4.492 0.826 1.00 0.00 H new ATOM 0 HB ILE A 8 2.052 -5.468 3.033 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.308 -6.807 0.397 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.918 -6.480 1.008 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.227 -7.101 3.425 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -0.377 -5.430 3.527 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -0.689 -6.402 2.069 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.317 -8.863 1.352 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.525 -8.040 2.917 1.00 0.00 H new ATOM 0 HD13 ILE A 8 0.891 -8.372 2.296 1.00 0.00 H new ATOM 168 N GLY A 9 1.869 -2.638 2.905 1.00 0.00 N ATOM 169 CA GLY A 9 1.701 -1.489 3.841 1.00 0.00 C ATOM 170 C GLY A 9 0.689 -0.498 3.265 1.00 0.00 C ATOM 171 O GLY A 9 -0.096 0.088 3.982 1.00 0.00 O ATOM 0 H GLY A 9 2.835 -2.903 2.711 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.362 -1.846 4.813 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.659 -0.994 4.000 1.00 0.00 H new ATOM 175 N ILE A 10 0.699 -0.303 1.975 1.00 0.00 N ATOM 176 CA ILE A 10 -0.264 0.652 1.358 1.00 0.00 C ATOM 177 C ILE A 10 -0.955 0.006 0.155 1.00 0.00 C ATOM 178 O ILE A 10 -1.181 0.638 -0.858 1.00 0.00 O ATOM 179 CB ILE A 10 0.586 1.841 0.912 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.288 2.453 2.128 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.313 2.893 0.258 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.435 3.348 1.656 1.00 0.00 C ATOM 0 H ILE A 10 1.332 -0.764 1.322 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.050 0.950 2.052 1.00 0.00 H new ATOM 0 HB ILE A 10 1.333 1.504 0.194 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.578 3.033 2.717 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.671 1.664 2.776 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.292 3.742 -0.061 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.812 2.458 -0.608 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.061 3.230 0.976 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.935 3.784 2.520 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.149 2.754 1.085 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.039 4.144 1.026 1.00 0.00 H new ATOM 194 N GLY A 11 -1.291 -1.251 0.257 1.00 0.00 N ATOM 195 CA GLY A 11 -1.967 -1.935 -0.880 1.00 0.00 C ATOM 196 C GLY A 11 -3.283 -2.544 -0.398 1.00 0.00 C ATOM 197 O GLY A 11 -4.244 -2.636 -1.135 1.00 0.00 O ATOM 0 H GLY A 11 -1.126 -1.833 1.078 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.156 -1.225 -1.685 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.321 -2.713 -1.286 1.00 0.00 H new ATOM 201 N LYS A 12 -3.333 -2.963 0.837 1.00 0.00 N ATOM 202 CA LYS A 12 -4.585 -3.571 1.372 1.00 0.00 C ATOM 203 C LYS A 12 -5.573 -2.479 1.794 1.00 0.00 C ATOM 204 O LYS A 12 -6.761 -2.579 1.561 1.00 0.00 O ATOM 205 CB LYS A 12 -4.137 -4.384 2.587 1.00 0.00 C ATOM 206 CG LYS A 12 -4.244 -5.877 2.275 1.00 0.00 C ATOM 207 CD LYS A 12 -3.985 -6.686 3.548 1.00 0.00 C ATOM 208 CE LYS A 12 -5.126 -7.682 3.761 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.102 -7.990 5.219 1.00 0.00 N ATOM 0 H LYS A 12 -2.560 -2.911 1.500 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.094 -4.186 0.630 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.110 -4.130 2.848 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.756 -4.138 3.450 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.234 -6.107 1.881 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.523 -6.151 1.505 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -3.036 -7.216 3.468 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.906 -6.018 4.406 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.084 -7.255 3.464 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.980 -8.583 3.165 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.858 -8.668 5.443 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.181 -8.402 5.472 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.250 -7.115 5.761 1.00 0.00 H new ATOM 223 N PHE A 13 -5.090 -1.443 2.423 1.00 0.00 N ATOM 224 CA PHE A 13 -5.999 -0.347 2.871 1.00 0.00 C ATOM 225 C PHE A 13 -6.624 0.366 1.666 1.00 0.00 C ATOM 226 O PHE A 13 -7.664 0.985 1.771 1.00 0.00 O ATOM 227 CB PHE A 13 -5.099 0.613 3.649 1.00 0.00 C ATOM 228 CG PHE A 13 -5.518 0.633 5.101 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.830 0.974 5.446 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.592 0.312 6.102 1.00 0.00 C ATOM 231 CE1 PHE A 13 -7.219 0.993 6.791 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.980 0.333 7.447 1.00 0.00 C ATOM 233 CZ PHE A 13 -6.294 0.673 7.792 1.00 0.00 C ATOM 0 H PHE A 13 -4.104 -1.307 2.647 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.825 -0.722 3.475 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.058 0.301 3.564 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.167 1.615 3.226 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.544 1.223 4.674 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -3.579 0.048 5.836 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.233 1.255 7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.266 0.087 8.219 1.00 0.00 H new ATOM 0 HZ PHE A 13 -6.594 0.688 8.830 1.00 0.00 H new ATOM 243 N LEU A 14 -5.993 0.293 0.528 1.00 0.00 N ATOM 244 CA LEU A 14 -6.545 0.978 -0.679 1.00 0.00 C ATOM 245 C LEU A 14 -7.938 0.445 -1.030 1.00 0.00 C ATOM 246 O LEU A 14 -8.893 1.192 -1.112 1.00 0.00 O ATOM 247 CB LEU A 14 -5.558 0.657 -1.801 1.00 0.00 C ATOM 248 CG LEU A 14 -5.285 1.920 -2.621 1.00 0.00 C ATOM 249 CD1 LEU A 14 -4.442 1.561 -3.846 1.00 0.00 C ATOM 250 CD2 LEU A 14 -6.612 2.530 -3.082 1.00 0.00 C ATOM 0 H LEU A 14 -5.119 -0.211 0.379 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.657 2.050 -0.516 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.627 0.275 -1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.963 -0.125 -2.443 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.747 2.641 -2.005 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -4.248 2.460 -4.430 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.496 1.127 -3.522 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.981 0.839 -4.460 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.416 3.429 -3.666 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.150 1.808 -3.697 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.216 2.787 -2.212 1.00 0.00 H new ATOM 262 N HIS A 15 -8.063 -0.835 -1.247 1.00 0.00 N ATOM 263 CA HIS A 15 -9.390 -1.405 -1.602 1.00 0.00 C ATOM 264 C HIS A 15 -10.376 -1.200 -0.459 1.00 0.00 C ATOM 265 O HIS A 15 -11.500 -0.781 -0.650 1.00 0.00 O ATOM 266 CB HIS A 15 -9.115 -2.886 -1.826 1.00 0.00 C ATOM 267 CG HIS A 15 -10.051 -3.422 -2.874 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.222 -2.769 -3.227 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.998 -4.547 -3.661 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.820 -3.498 -4.187 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.116 -4.592 -4.490 1.00 0.00 N ATOM 0 H HIS A 15 -7.301 -1.511 -1.193 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.833 -0.932 -2.478 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -8.081 -3.030 -2.140 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -9.245 -3.435 -0.893 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.209 -5.284 -3.640 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.756 -3.231 -4.656 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.347 -5.307 -5.180 1.00 0.00 H new ATOM 279 N SER A 16 -9.951 -1.491 0.727 1.00 0.00 N ATOM 280 CA SER A 16 -10.844 -1.316 1.909 1.00 0.00 C ATOM 281 C SER A 16 -11.229 0.157 2.061 1.00 0.00 C ATOM 282 O SER A 16 -12.117 0.505 2.813 1.00 0.00 O ATOM 283 CB SER A 16 -10.025 -1.789 3.108 1.00 0.00 C ATOM 284 OG SER A 16 -8.695 -1.311 2.982 1.00 0.00 O ATOM 0 H SER A 16 -9.018 -1.846 0.938 1.00 0.00 H new ATOM 0 HA SER A 16 -11.772 -1.879 1.812 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.469 -1.424 4.034 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.030 -2.878 3.160 1.00 0.00 H new ATOM 0 HG SER A 16 -8.141 -1.995 2.551 1.00 0.00 H new ATOM 290 N ALA A 17 -10.572 1.021 1.344 1.00 0.00 N ATOM 291 CA ALA A 17 -10.902 2.472 1.431 1.00 0.00 C ATOM 292 C ALA A 17 -11.737 2.883 0.216 1.00 0.00 C ATOM 293 O ALA A 17 -12.600 3.734 0.301 1.00 0.00 O ATOM 294 CB ALA A 17 -9.554 3.193 1.431 1.00 0.00 C ATOM 0 H ALA A 17 -9.818 0.786 0.699 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.484 2.715 2.320 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.717 4.269 1.493 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.966 2.865 2.288 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.017 2.960 0.512 1.00 0.00 H new ATOM 300 N LYS A 18 -11.492 2.276 -0.916 1.00 0.00 N ATOM 301 CA LYS A 18 -12.283 2.625 -2.131 1.00 0.00 C ATOM 302 C LYS A 18 -13.717 2.117 -1.971 1.00 0.00 C ATOM 303 O LYS A 18 -14.600 2.461 -2.732 1.00 0.00 O ATOM 304 CB LYS A 18 -11.578 1.915 -3.288 1.00 0.00 C ATOM 305 CG LYS A 18 -11.760 2.723 -4.576 1.00 0.00 C ATOM 306 CD LYS A 18 -10.893 2.121 -5.685 1.00 0.00 C ATOM 307 CE LYS A 18 -11.446 2.536 -7.051 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.753 3.814 -7.380 1.00 0.00 N ATOM 0 H LYS A 18 -10.781 1.557 -1.051 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.339 3.700 -2.301 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.517 1.801 -3.065 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.986 0.912 -3.415 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.808 2.718 -4.876 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.482 3.763 -4.407 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.863 2.461 -5.580 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.880 1.034 -5.601 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.247 1.774 -7.805 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.527 2.672 -7.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.082 4.159 -8.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -10.967 4.523 -6.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.726 3.653 -7.416 1.00 0.00 H new ATOM 322 N LYS A 19 -13.949 1.303 -0.981 1.00 0.00 N ATOM 323 CA LYS A 19 -15.324 0.766 -0.751 1.00 0.00 C ATOM 324 C LYS A 19 -15.719 0.914 0.725 1.00 0.00 C ATOM 325 O LYS A 19 -16.862 0.722 1.091 1.00 0.00 O ATOM 326 CB LYS A 19 -15.243 -0.711 -1.137 1.00 0.00 C ATOM 327 CG LYS A 19 -16.620 -1.196 -1.599 1.00 0.00 C ATOM 328 CD LYS A 19 -16.679 -1.179 -3.129 1.00 0.00 C ATOM 329 CE LYS A 19 -18.132 -1.322 -3.585 1.00 0.00 C ATOM 330 NZ LYS A 19 -18.092 -1.119 -5.060 1.00 0.00 N ATOM 0 H LYS A 19 -13.244 0.983 -0.317 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.075 1.301 -1.333 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.511 -0.850 -1.933 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.905 -1.302 -0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.806 -2.204 -1.228 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -17.400 -0.556 -1.187 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.257 -0.249 -3.509 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -16.077 -1.992 -3.536 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.531 -2.304 -3.332 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.772 -0.584 -3.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.053 -1.202 -5.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.714 -0.173 -5.270 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.480 -1.840 -5.493 1.00 0.00 H new ATOM 344 N PHE A 20 -14.787 1.254 1.577 1.00 0.00 N ATOM 345 CA PHE A 20 -15.116 1.414 3.022 1.00 0.00 C ATOM 346 C PHE A 20 -14.271 2.537 3.621 1.00 0.00 C ATOM 347 O PHE A 20 -14.238 2.722 4.822 1.00 0.00 O ATOM 348 CB PHE A 20 -14.759 0.072 3.662 1.00 0.00 C ATOM 349 CG PHE A 20 -15.976 -0.820 3.677 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.001 -0.590 4.603 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.080 -1.879 2.767 1.00 0.00 C ATOM 352 CE1 PHE A 20 -18.131 -1.417 4.617 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.209 -2.705 2.781 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.235 -2.475 3.706 1.00 0.00 C ATOM 0 H PHE A 20 -13.812 1.428 1.333 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.162 1.673 3.187 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -13.953 -0.405 3.105 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.396 0.227 4.678 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.920 0.225 5.307 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.289 -2.058 2.054 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.922 -1.239 5.330 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.289 -3.521 2.078 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.106 -3.113 3.717 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.573 3.298 2.823 1.00 0.00 N TER 367 NH2 A 21