USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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 Set 1.1: A 15 HIS : no HD1:sc= -0.0164 X(o=-0.032,f=-0.065) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 171:sc= -0.0158 (180deg=-0.077) 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+ -121:sc= 0 (180deg=-0.0696) USER MOD Single : A 6 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.283) 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 151:sc= -0.189 (180deg=-1.6!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.136 -0.377 1.556 1.00 0.00 N ATOM 2 CA LYS A 1 17.477 -0.031 2.848 1.00 0.00 C ATOM 3 C LYS A 1 15.967 -0.263 2.750 1.00 0.00 C ATOM 4 O LYS A 1 15.177 0.635 2.960 1.00 0.00 O ATOM 5 CB LYS A 1 17.778 1.454 3.059 1.00 0.00 C ATOM 6 CG LYS A 1 17.179 1.912 4.389 1.00 0.00 C ATOM 7 CD LYS A 1 16.598 3.319 4.231 1.00 0.00 C ATOM 8 CE LYS A 1 16.685 4.060 5.568 1.00 0.00 C ATOM 9 NZ LYS A 1 17.325 5.369 5.249 1.00 0.00 N ATOM 0 H1 LYS A 1 19.160 -0.216 1.635 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.959 -1.377 1.333 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.749 0.220 0.798 1.00 0.00 H new ATOM 0 HA LYS A 1 17.839 -0.643 3.674 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.855 1.622 3.056 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.362 2.040 2.240 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.400 1.219 4.707 1.00 0.00 H new ATOM 0 HG3 LYS A 1 17.944 1.908 5.165 1.00 0.00 H new ATOM 0 HD2 LYS A 1 17.146 3.866 3.464 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.560 3.261 3.902 1.00 0.00 H new ATOM 0 HE2 LYS A 1 15.696 4.201 6.005 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.276 3.499 6.292 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.417 5.931 6.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.268 5.204 4.841 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.737 5.885 4.564 1.00 0.00 H new ATOM 25 N LEU A 2 15.562 -1.462 2.428 1.00 0.00 N ATOM 26 CA LEU A 2 14.103 -1.751 2.311 1.00 0.00 C ATOM 27 C LEU A 2 13.468 -0.832 1.266 1.00 0.00 C ATOM 28 O LEU A 2 13.491 0.376 1.391 1.00 0.00 O ATOM 29 CB LEU A 2 13.522 -1.468 3.697 1.00 0.00 C ATOM 30 CG LEU A 2 12.049 -1.880 3.723 1.00 0.00 C ATOM 31 CD1 LEU A 2 11.657 -2.294 5.143 1.00 0.00 C ATOM 32 CD2 LEU A 2 11.183 -0.699 3.280 1.00 0.00 C ATOM 0 H LEU A 2 16.178 -2.253 2.241 1.00 0.00 H new ATOM 0 HA LEU A 2 13.912 -2.777 1.995 1.00 0.00 H new ATOM 0 HB2 LEU A 2 14.078 -2.018 4.456 1.00 0.00 H new ATOM 0 HB3 LEU A 2 13.619 -0.409 3.935 1.00 0.00 H new ATOM 0 HG LEU A 2 11.896 -2.720 3.046 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.607 -2.587 5.160 1.00 0.00 H new ATOM 0 HD12 LEU A 2 12.274 -3.135 5.460 1.00 0.00 H new ATOM 0 HD13 LEU A 2 11.810 -1.455 5.822 1.00 0.00 H new ATOM 0 HD21 LEU A 2 10.133 -0.991 3.298 1.00 0.00 H new ATOM 0 HD22 LEU A 2 11.338 0.140 3.958 1.00 0.00 H new ATOM 0 HD23 LEU A 2 11.460 -0.404 2.268 1.00 0.00 H new ATOM 44 N LYS A 3 12.902 -1.392 0.235 1.00 0.00 N ATOM 45 CA LYS A 3 12.270 -0.543 -0.812 1.00 0.00 C ATOM 46 C LYS A 3 11.272 -1.365 -1.633 1.00 0.00 C ATOM 47 O LYS A 3 11.255 -1.306 -2.847 1.00 0.00 O ATOM 48 CB LYS A 3 13.431 -0.073 -1.688 1.00 0.00 C ATOM 49 CG LYS A 3 13.399 1.451 -1.795 1.00 0.00 C ATOM 50 CD LYS A 3 12.799 1.854 -3.142 1.00 0.00 C ATOM 51 CE LYS A 3 11.889 3.070 -2.954 1.00 0.00 C ATOM 52 NZ LYS A 3 12.818 4.218 -2.762 1.00 0.00 N ATOM 0 H LYS A 3 12.849 -2.397 0.072 1.00 0.00 H new ATOM 0 HA LYS A 3 11.713 0.293 -0.388 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.379 -0.399 -1.261 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.358 -0.520 -2.679 1.00 0.00 H new ATOM 0 HG2 LYS A 3 12.808 1.871 -0.981 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.407 1.854 -1.698 1.00 0.00 H new ATOM 0 HD2 LYS A 3 13.594 2.088 -3.850 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.231 1.024 -3.562 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.248 3.222 -3.822 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.234 2.944 -2.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.633 4.664 -1.841 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.800 3.878 -2.791 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 12.670 4.915 -3.520 1.00 0.00 H new ATOM 66 N LEU A 4 10.439 -2.126 -0.978 1.00 0.00 N ATOM 67 CA LEU A 4 9.439 -2.949 -1.716 1.00 0.00 C ATOM 68 C LEU A 4 8.164 -2.138 -1.950 1.00 0.00 C ATOM 69 O LEU A 4 7.197 -2.626 -2.501 1.00 0.00 O ATOM 70 CB LEU A 4 9.159 -4.145 -0.804 1.00 0.00 C ATOM 71 CG LEU A 4 9.993 -5.342 -1.262 1.00 0.00 C ATOM 72 CD1 LEU A 4 11.063 -5.650 -0.213 1.00 0.00 C ATOM 73 CD2 LEU A 4 9.085 -6.561 -1.435 1.00 0.00 C ATOM 0 H LEU A 4 10.407 -2.214 0.038 1.00 0.00 H new ATOM 0 HA LEU A 4 9.800 -3.263 -2.695 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.401 -3.893 0.228 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.099 -4.396 -0.830 1.00 0.00 H new ATOM 0 HG LEU A 4 10.472 -5.107 -2.213 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.658 -6.503 -0.539 1.00 0.00 H new ATOM 0 HD12 LEU A 4 11.711 -4.782 -0.089 1.00 0.00 H new ATOM 0 HD13 LEU A 4 10.584 -5.884 0.738 1.00 0.00 H new ATOM 0 HD21 LEU A 4 9.680 -7.414 -1.762 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.605 -6.795 -0.485 1.00 0.00 H new ATOM 0 HD23 LEU A 4 8.322 -6.343 -2.182 1.00 0.00 H new ATOM 85 N PHE A 5 8.156 -0.900 -1.540 1.00 0.00 N ATOM 86 CA PHE A 5 6.944 -0.062 -1.745 1.00 0.00 C ATOM 87 C PHE A 5 6.453 -0.202 -3.181 1.00 0.00 C ATOM 88 O PHE A 5 5.282 -0.055 -3.470 1.00 0.00 O ATOM 89 CB PHE A 5 7.399 1.368 -1.467 1.00 0.00 C ATOM 90 CG PHE A 5 6.915 1.789 -0.100 1.00 0.00 C ATOM 91 CD1 PHE A 5 7.522 1.264 1.047 1.00 0.00 C ATOM 92 CD2 PHE A 5 5.859 2.700 0.021 1.00 0.00 C ATOM 93 CE1 PHE A 5 7.073 1.650 2.316 1.00 0.00 C ATOM 94 CE2 PHE A 5 5.410 3.086 1.290 1.00 0.00 C ATOM 95 CZ PHE A 5 6.017 2.561 2.437 1.00 0.00 C ATOM 0 H PHE A 5 8.934 -0.434 -1.073 1.00 0.00 H new ATOM 0 HA PHE A 5 6.119 -0.356 -1.096 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.486 1.432 -1.516 1.00 0.00 H new ATOM 0 HB3 PHE A 5 7.005 2.042 -2.228 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.337 0.561 0.953 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.391 3.105 -0.864 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.541 1.245 3.201 1.00 0.00 H new ATOM 0 HE2 PHE A 5 4.595 3.789 1.384 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.670 2.859 3.416 1.00 0.00 H new ATOM 105 N LYS A 6 7.344 -0.495 -4.076 1.00 0.00 N ATOM 106 CA LYS A 6 6.944 -0.660 -5.499 1.00 0.00 C ATOM 107 C LYS A 6 5.994 -1.846 -5.621 1.00 0.00 C ATOM 108 O LYS A 6 5.090 -1.860 -6.433 1.00 0.00 O ATOM 109 CB LYS A 6 8.247 -0.917 -6.253 1.00 0.00 C ATOM 110 CG LYS A 6 7.971 -0.920 -7.755 1.00 0.00 C ATOM 111 CD LYS A 6 8.660 0.280 -8.407 1.00 0.00 C ATOM 112 CE LYS A 6 7.719 0.915 -9.433 1.00 0.00 C ATOM 113 NZ LYS A 6 7.595 -0.099 -10.518 1.00 0.00 N ATOM 0 H LYS A 6 8.337 -0.629 -3.886 1.00 0.00 H new ATOM 0 HA LYS A 6 6.424 0.211 -5.898 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.980 -0.148 -6.008 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.674 -1.873 -5.949 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.335 -1.846 -8.200 1.00 0.00 H new ATOM 0 HG3 LYS A 6 6.897 -0.879 -7.938 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.934 1.012 -7.647 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.583 -0.037 -8.892 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.749 1.142 -8.992 1.00 0.00 H new ATOM 0 HE3 LYS A 6 8.124 1.853 -9.813 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 7.215 0.353 -11.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.531 -0.502 -10.725 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 6.952 -0.857 -10.213 1.00 0.00 H new ATOM 127 N LYS A 7 6.182 -2.828 -4.793 1.00 0.00 N ATOM 128 CA LYS A 7 5.279 -4.014 -4.821 1.00 0.00 C ATOM 129 C LYS A 7 4.040 -3.721 -3.970 1.00 0.00 C ATOM 130 O LYS A 7 3.079 -4.463 -3.970 1.00 0.00 O ATOM 131 CB LYS A 7 6.093 -5.162 -4.219 1.00 0.00 C ATOM 132 CG LYS A 7 6.551 -6.110 -5.332 1.00 0.00 C ATOM 133 CD LYS A 7 5.750 -7.414 -5.261 1.00 0.00 C ATOM 134 CE LYS A 7 6.669 -8.558 -4.824 1.00 0.00 C ATOM 135 NZ LYS A 7 6.210 -9.740 -5.606 1.00 0.00 N ATOM 0 H LYS A 7 6.924 -2.865 -4.094 1.00 0.00 H new ATOM 0 HA LYS A 7 4.938 -4.260 -5.827 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.958 -4.767 -3.686 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.490 -5.705 -3.491 1.00 0.00 H new ATOM 0 HG2 LYS A 7 6.411 -5.639 -6.305 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.616 -6.320 -5.229 1.00 0.00 H new ATOM 0 HD2 LYS A 7 4.925 -7.308 -4.557 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.312 -7.637 -6.234 1.00 0.00 H new ATOM 0 HE2 LYS A 7 7.714 -8.327 -5.033 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.591 -8.739 -3.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.793 -10.566 -5.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.214 -9.940 -5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.302 -9.541 -6.623 1.00 0.00 H new ATOM 149 N ILE A 8 4.064 -2.632 -3.247 1.00 0.00 N ATOM 150 CA ILE A 8 2.900 -2.264 -2.390 1.00 0.00 C ATOM 151 C ILE A 8 2.137 -1.091 -3.007 1.00 0.00 C ATOM 152 O ILE A 8 1.111 -0.672 -2.508 1.00 0.00 O ATOM 153 CB ILE A 8 3.506 -1.840 -1.055 1.00 0.00 C ATOM 154 CG1 ILE A 8 4.596 -2.832 -0.642 1.00 0.00 C ATOM 155 CG2 ILE A 8 2.412 -1.810 0.012 1.00 0.00 C ATOM 156 CD1 ILE A 8 5.205 -2.389 0.690 1.00 0.00 C ATOM 0 H ILE A 8 4.846 -1.978 -3.214 1.00 0.00 H new ATOM 0 HA ILE A 8 2.197 -3.090 -2.283 1.00 0.00 H new ATOM 0 HB ILE A 8 3.945 -0.847 -1.157 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.176 -3.833 -0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.368 -2.882 -1.410 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.843 -1.507 0.966 1.00 0.00 H new ATOM 0 HG22 ILE A 8 1.639 -1.099 -0.279 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.973 -2.803 0.111 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.982 -3.094 0.987 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.639 -1.395 0.579 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.428 -2.362 1.454 1.00 0.00 H new ATOM 168 N GLY A 9 2.633 -0.557 -4.087 1.00 0.00 N ATOM 169 CA GLY A 9 1.944 0.593 -4.742 1.00 0.00 C ATOM 170 C GLY A 9 0.438 0.345 -4.771 1.00 0.00 C ATOM 171 O GLY A 9 -0.356 1.264 -4.815 1.00 0.00 O ATOM 0 H GLY A 9 3.489 -0.867 -4.547 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.160 1.514 -4.201 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.320 0.724 -5.757 1.00 0.00 H new ATOM 175 N ILE A 10 0.045 -0.892 -4.745 1.00 0.00 N ATOM 176 CA ILE A 10 -1.407 -1.223 -4.769 1.00 0.00 C ATOM 177 C ILE A 10 -1.966 -1.244 -3.342 1.00 0.00 C ATOM 178 O ILE A 10 -2.963 -1.882 -3.065 1.00 0.00 O ATOM 179 CB ILE A 10 -1.478 -2.613 -5.403 1.00 0.00 C ATOM 180 CG1 ILE A 10 -0.612 -2.642 -6.667 1.00 0.00 C ATOM 181 CG2 ILE A 10 -2.926 -2.935 -5.774 1.00 0.00 C ATOM 182 CD1 ILE A 10 -1.305 -1.853 -7.781 1.00 0.00 C ATOM 0 H ILE A 10 0.670 -1.697 -4.708 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.995 -0.492 -5.325 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.112 -3.353 -4.691 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.368 -2.213 -6.459 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.448 -3.672 -6.984 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.974 -3.926 -6.226 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.545 -2.915 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -3.293 -2.194 -6.484 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -0.688 -1.874 -8.680 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.275 -2.302 -7.996 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.446 -0.820 -7.462 1.00 0.00 H new ATOM 194 N GLY A 11 -1.335 -0.545 -2.437 1.00 0.00 N ATOM 195 CA GLY A 11 -1.835 -0.518 -1.033 1.00 0.00 C ATOM 196 C GLY A 11 -3.014 0.445 -0.941 1.00 0.00 C ATOM 197 O GLY A 11 -3.797 0.404 -0.013 1.00 0.00 O ATOM 0 H GLY A 11 -0.495 0.008 -2.610 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.141 -1.517 -0.724 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.040 -0.204 -0.357 1.00 0.00 H new ATOM 201 N LYS A 12 -3.152 1.304 -1.910 1.00 0.00 N ATOM 202 CA LYS A 12 -4.286 2.267 -1.902 1.00 0.00 C ATOM 203 C LYS A 12 -5.555 1.553 -2.350 1.00 0.00 C ATOM 204 O LYS A 12 -6.656 1.934 -2.007 1.00 0.00 O ATOM 205 CB LYS A 12 -3.888 3.355 -2.897 1.00 0.00 C ATOM 206 CG LYS A 12 -4.474 4.692 -2.447 1.00 0.00 C ATOM 207 CD LYS A 12 -3.350 5.608 -1.959 1.00 0.00 C ATOM 208 CE LYS A 12 -3.110 5.372 -0.466 1.00 0.00 C ATOM 209 NZ LYS A 12 -2.010 6.308 -0.101 1.00 0.00 N ATOM 0 H LYS A 12 -2.525 1.381 -2.711 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.483 2.686 -0.915 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.802 3.425 -2.962 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.251 3.103 -3.893 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -5.008 5.163 -3.273 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.199 4.532 -1.649 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.437 5.411 -2.520 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.614 6.651 -2.135 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -4.010 5.574 0.115 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.829 4.337 -0.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.788 6.205 0.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -1.165 6.087 -0.665 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.308 7.286 -0.292 1.00 0.00 H new ATOM 223 N PHE A 13 -5.400 0.503 -3.099 1.00 0.00 N ATOM 224 CA PHE A 13 -6.592 -0.264 -3.557 1.00 0.00 C ATOM 225 C PHE A 13 -7.150 -1.051 -2.382 1.00 0.00 C ATOM 226 O PHE A 13 -8.307 -1.418 -2.346 1.00 0.00 O ATOM 227 CB PHE A 13 -6.076 -1.205 -4.643 1.00 0.00 C ATOM 228 CG PHE A 13 -6.849 -0.970 -5.918 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.659 0.212 -6.643 1.00 0.00 C ATOM 230 CD2 PHE A 13 -7.757 -1.933 -6.373 1.00 0.00 C ATOM 231 CE1 PHE A 13 -7.379 0.432 -7.824 1.00 0.00 C ATOM 232 CE2 PHE A 13 -8.476 -1.714 -7.553 1.00 0.00 C ATOM 233 CZ PHE A 13 -8.287 -0.531 -8.279 1.00 0.00 C ATOM 0 H PHE A 13 -4.501 0.140 -3.416 1.00 0.00 H new ATOM 0 HA PHE A 13 -7.388 0.375 -3.938 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.013 -1.034 -4.812 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.186 -2.241 -4.324 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.957 0.954 -6.292 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.903 -2.845 -5.813 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.234 1.344 -8.383 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.177 -2.457 -7.904 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.842 -0.362 -9.190 1.00 0.00 H new ATOM 243 N LEU A 14 -6.326 -1.289 -1.410 1.00 0.00 N ATOM 244 CA LEU A 14 -6.786 -2.029 -0.206 1.00 0.00 C ATOM 245 C LEU A 14 -7.630 -1.090 0.650 1.00 0.00 C ATOM 246 O LEU A 14 -8.468 -1.507 1.423 1.00 0.00 O ATOM 247 CB LEU A 14 -5.507 -2.445 0.529 1.00 0.00 C ATOM 248 CG LEU A 14 -4.468 -2.961 -0.475 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.333 -3.659 0.276 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.126 -3.958 -1.433 1.00 0.00 C ATOM 0 H LEU A 14 -5.347 -1.002 -1.395 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.397 -2.900 -0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.102 -1.596 1.080 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.734 -3.221 1.260 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.070 -2.120 -1.042 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.595 -4.025 -0.438 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.859 -2.952 0.957 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.735 -4.498 0.845 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.385 -4.322 -2.145 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.527 -4.798 -0.865 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.935 -3.465 -1.972 1.00 0.00 H new ATOM 262 N HIS A 15 -7.418 0.183 0.492 1.00 0.00 N ATOM 263 CA HIS A 15 -8.205 1.186 1.264 1.00 0.00 C ATOM 264 C HIS A 15 -9.506 1.488 0.535 1.00 0.00 C ATOM 265 O HIS A 15 -10.581 1.463 1.101 1.00 0.00 O ATOM 266 CB HIS A 15 -7.324 2.433 1.317 1.00 0.00 C ATOM 267 CG HIS A 15 -7.688 3.253 2.528 1.00 0.00 C ATOM 268 ND1 HIS A 15 -8.825 4.046 2.572 1.00 0.00 N ATOM 269 CD2 HIS A 15 -7.075 3.410 3.747 1.00 0.00 C ATOM 270 CE1 HIS A 15 -8.860 4.638 3.780 1.00 0.00 C ATOM 271 NE2 HIS A 15 -7.817 4.285 4.535 1.00 0.00 N ATOM 0 H HIS A 15 -6.726 0.578 -0.145 1.00 0.00 H new ATOM 0 HA HIS A 15 -8.464 0.832 2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -6.273 2.147 1.360 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.457 3.024 0.411 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -6.157 2.928 4.048 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -9.637 5.316 4.100 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -7.609 4.591 5.485 1.00 0.00 H new ATOM 279 N SER A 16 -9.402 1.776 -0.723 1.00 0.00 N ATOM 280 CA SER A 16 -10.620 2.087 -1.524 1.00 0.00 C ATOM 281 C SER A 16 -11.654 0.976 -1.352 1.00 0.00 C ATOM 282 O SER A 16 -12.839 1.175 -1.533 1.00 0.00 O ATOM 283 CB SER A 16 -10.139 2.167 -2.973 1.00 0.00 C ATOM 284 OG SER A 16 -11.229 1.902 -3.847 1.00 0.00 O ATOM 0 H SER A 16 -8.523 1.811 -1.240 1.00 0.00 H new ATOM 0 HA SER A 16 -11.098 3.015 -1.211 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.727 3.155 -3.177 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.339 1.447 -3.143 1.00 0.00 H new ATOM 0 HG SER A 16 -10.923 1.954 -4.777 1.00 0.00 H new ATOM 290 N ALA A 17 -11.209 -0.187 -0.986 1.00 0.00 N ATOM 291 CA ALA A 17 -12.154 -1.321 -0.780 1.00 0.00 C ATOM 292 C ALA A 17 -12.487 -1.438 0.703 1.00 0.00 C ATOM 293 O ALA A 17 -13.554 -1.876 1.086 1.00 0.00 O ATOM 294 CB ALA A 17 -11.410 -2.562 -1.273 1.00 0.00 C ATOM 0 H ALA A 17 -10.227 -0.406 -0.819 1.00 0.00 H new ATOM 0 HA ALA A 17 -13.095 -1.188 -1.314 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -12.046 -3.439 -1.152 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -11.156 -2.440 -2.326 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -10.497 -2.693 -0.693 1.00 0.00 H new ATOM 300 N LYS A 18 -11.580 -1.028 1.537 1.00 0.00 N ATOM 301 CA LYS A 18 -11.830 -1.087 3.004 1.00 0.00 C ATOM 302 C LYS A 18 -12.692 0.108 3.422 1.00 0.00 C ATOM 303 O LYS A 18 -13.105 0.225 4.559 1.00 0.00 O ATOM 304 CB LYS A 18 -10.445 -1.015 3.653 1.00 0.00 C ATOM 305 CG LYS A 18 -9.828 -2.415 3.699 1.00 0.00 C ATOM 306 CD LYS A 18 -9.742 -2.891 5.149 1.00 0.00 C ATOM 307 CE LYS A 18 -9.000 -4.228 5.202 1.00 0.00 C ATOM 308 NZ LYS A 18 -7.634 -3.929 4.688 1.00 0.00 N ATOM 0 H LYS A 18 -10.671 -0.652 1.268 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.361 -1.990 3.304 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.802 -0.341 3.087 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.525 -0.608 4.661 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.431 -3.109 3.113 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.834 -2.400 3.251 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.222 -2.150 5.756 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.743 -3.001 5.567 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.963 -4.619 6.219 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.497 -4.980 4.589 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -6.950 -4.583 5.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.619 -4.045 3.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -7.378 -2.951 4.930 1.00 0.00 H new ATOM 322 N LYS A 19 -12.972 0.989 2.500 1.00 0.00 N ATOM 323 CA LYS A 19 -13.816 2.176 2.821 1.00 0.00 C ATOM 324 C LYS A 19 -15.035 2.206 1.893 1.00 0.00 C ATOM 325 O LYS A 19 -15.818 3.135 1.912 1.00 0.00 O ATOM 326 CB LYS A 19 -12.920 3.391 2.564 1.00 0.00 C ATOM 327 CG LYS A 19 -12.745 4.184 3.861 1.00 0.00 C ATOM 328 CD LYS A 19 -12.820 5.683 3.559 1.00 0.00 C ATOM 329 CE LYS A 19 -12.874 6.465 4.873 1.00 0.00 C ATOM 330 NZ LYS A 19 -11.465 6.491 5.355 1.00 0.00 N ATOM 0 H LYS A 19 -12.651 0.937 1.533 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.185 2.158 3.847 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.949 3.067 2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -13.362 4.025 1.795 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.520 3.907 4.576 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.787 3.943 4.320 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -11.953 5.991 2.975 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.703 5.900 2.957 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.258 7.473 4.718 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -13.531 5.981 5.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -11.388 7.135 6.168 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -11.179 5.534 5.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -10.843 6.823 4.591 1.00 0.00 H new ATOM 344 N PHE A 20 -15.199 1.195 1.082 1.00 0.00 N ATOM 345 CA PHE A 20 -16.363 1.161 0.153 1.00 0.00 C ATOM 346 C PHE A 20 -16.742 -0.289 -0.154 1.00 0.00 C ATOM 347 O PHE A 20 -17.458 -0.561 -1.097 1.00 0.00 O ATOM 348 CB PHE A 20 -15.883 1.867 -1.115 1.00 0.00 C ATOM 349 CG PHE A 20 -16.422 3.276 -1.145 1.00 0.00 C ATOM 350 CD1 PHE A 20 -15.799 4.279 -0.393 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.545 3.580 -1.923 1.00 0.00 C ATOM 352 CE1 PHE A 20 -16.298 5.587 -0.421 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.045 4.888 -1.950 1.00 0.00 C ATOM 354 CZ PHE A 20 -17.422 5.891 -1.199 1.00 0.00 C ATOM 0 H PHE A 20 -14.575 0.390 1.024 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.245 1.643 0.576 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.794 1.883 -1.144 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.217 1.320 -1.997 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.934 4.044 0.209 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -18.026 2.806 -2.503 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -15.816 6.361 0.157 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -18.911 5.123 -2.551 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.808 6.899 -1.219 1.00 0.00 H new HETATM 364 N NH2 A 21 -16.279 -1.240 0.609 1.00 0.00 N TER 367 NH2 A 21