USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 237 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 Single : A 1 GLY N :NH3+ -127:sc= 0.118 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 77:sc= 0.958 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 HIS : no HD1:sc= 0 X(o=0,f=-0.0026) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -14.121 -9.947 2.650 1.00 0.00 N ATOM 2 CA GLY A 1 -14.655 -8.627 2.361 1.00 0.00 C ATOM 3 C GLY A 1 -14.636 -8.345 0.857 1.00 0.00 C ATOM 4 O GLY A 1 -14.085 -9.126 0.083 1.00 0.00 O ATOM 0 H1 GLY A 1 -14.803 -10.478 3.229 1.00 0.00 H new ATOM 0 H2 GLY A 1 -13.953 -10.456 1.759 1.00 0.00 H new ATOM 0 H3 GLY A 1 -13.225 -9.853 3.170 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -15.676 -8.554 2.735 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.069 -7.871 2.884 1.00 0.00 H new ATOM 8 N LEU A 2 -15.246 -7.228 0.489 1.00 0.00 N ATOM 9 CA LEU A 2 -15.323 -6.844 -0.910 1.00 0.00 C ATOM 10 C LEU A 2 -14.109 -5.985 -1.266 1.00 0.00 C ATOM 11 O LEU A 2 -13.545 -5.313 -0.403 1.00 0.00 O ATOM 12 CB LEU A 2 -16.663 -6.170 -1.207 1.00 0.00 C ATOM 13 CG LEU A 2 -17.915 -6.957 -0.812 1.00 0.00 C ATOM 14 CD1 LEU A 2 -19.181 -6.141 -1.070 1.00 0.00 C ATOM 15 CD2 LEU A 2 -17.953 -8.314 -1.518 1.00 0.00 C ATOM 0 H LEU A 2 -15.691 -6.577 1.135 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.288 -7.726 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.685 -5.209 -0.693 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.712 -5.961 -2.276 1.00 0.00 H new ATOM 0 HG LEU A 2 -17.872 -7.152 0.260 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -20.055 -6.724 -0.780 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -19.147 -5.222 -0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -19.245 -5.894 -2.130 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -18.852 -8.854 -1.221 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -17.961 -8.162 -2.597 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -17.073 -8.894 -1.240 1.00 0.00 H new ATOM 27 N PHE A 3 -13.742 -6.032 -2.538 1.00 0.00 N ATOM 28 CA PHE A 3 -12.612 -5.258 -3.020 1.00 0.00 C ATOM 29 C PHE A 3 -12.861 -3.758 -2.849 1.00 0.00 C ATOM 30 O PHE A 3 -11.948 -3.008 -2.506 1.00 0.00 O ATOM 31 CB PHE A 3 -12.459 -5.570 -4.510 1.00 0.00 C ATOM 32 CG PHE A 3 -11.322 -4.806 -5.193 1.00 0.00 C ATOM 33 CD1 PHE A 3 -10.029 -5.092 -4.884 1.00 0.00 C ATOM 34 CD2 PHE A 3 -11.604 -3.841 -6.109 1.00 0.00 C ATOM 35 CE1 PHE A 3 -8.974 -4.383 -5.517 1.00 0.00 C ATOM 36 CE2 PHE A 3 -10.550 -3.132 -6.742 1.00 0.00 C ATOM 37 CZ PHE A 3 -9.257 -3.418 -6.433 1.00 0.00 C ATOM 0 H PHE A 3 -14.208 -6.595 -3.250 1.00 0.00 H new ATOM 0 HA PHE A 3 -11.716 -5.517 -2.455 1.00 0.00 H new ATOM 0 HB2 PHE A 3 -12.288 -6.640 -4.631 1.00 0.00 H new ATOM 0 HB3 PHE A 3 -13.395 -5.337 -5.017 1.00 0.00 H new ATOM 0 HD1 PHE A 3 -9.804 -5.858 -4.157 1.00 0.00 H new ATOM 0 HD2 PHE A 3 -12.631 -3.614 -6.355 1.00 0.00 H new ATOM 0 HE1 PHE A 3 -7.947 -4.610 -5.271 1.00 0.00 H new ATOM 0 HE2 PHE A 3 -10.775 -2.366 -7.469 1.00 0.00 H new ATOM 0 HZ PHE A 3 -8.455 -2.879 -6.915 1.00 0.00 H new ATOM 47 N GLY A 4 -14.102 -3.364 -3.095 1.00 0.00 N ATOM 48 CA GLY A 4 -14.478 -1.965 -2.990 1.00 0.00 C ATOM 49 C GLY A 4 -14.285 -1.451 -1.561 1.00 0.00 C ATOM 50 O GLY A 4 -13.819 -0.332 -1.358 1.00 0.00 O ATOM 0 H GLY A 4 -14.860 -3.990 -3.367 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -13.877 -1.371 -3.678 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.519 -1.841 -3.287 1.00 0.00 H new ATOM 54 N LYS A 5 -14.654 -2.296 -0.607 1.00 0.00 N ATOM 55 CA LYS A 5 -14.569 -1.925 0.794 1.00 0.00 C ATOM 56 C LYS A 5 -13.100 -1.902 1.223 1.00 0.00 C ATOM 57 O LYS A 5 -12.638 -0.929 1.818 1.00 0.00 O ATOM 58 CB LYS A 5 -15.444 -2.846 1.646 1.00 0.00 C ATOM 59 CG LYS A 5 -16.929 -2.596 1.374 1.00 0.00 C ATOM 60 CD LYS A 5 -17.803 -3.562 2.177 1.00 0.00 C ATOM 61 CE LYS A 5 -19.282 -3.189 2.060 1.00 0.00 C ATOM 62 NZ LYS A 5 -20.110 -4.078 2.906 1.00 0.00 N ATOM 0 H LYS A 5 -15.012 -3.236 -0.779 1.00 0.00 H new ATOM 0 HA LYS A 5 -14.962 -0.920 0.946 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -15.201 -3.886 1.430 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -15.231 -2.681 2.702 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -17.182 -1.568 1.635 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -17.133 -2.714 0.310 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -17.651 -4.580 1.818 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -17.502 -3.546 3.224 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -19.426 -2.152 2.362 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -19.601 -3.266 1.021 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -21.111 -3.811 2.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -19.985 -5.064 2.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -19.816 -3.985 3.899 1.00 0.00 H new ATOM 76 N LEU A 6 -12.407 -2.985 0.905 1.00 0.00 N ATOM 77 CA LEU A 6 -10.976 -3.055 1.144 1.00 0.00 C ATOM 78 C LEU A 6 -10.320 -1.755 0.673 1.00 0.00 C ATOM 79 O LEU A 6 -9.546 -1.144 1.409 1.00 0.00 O ATOM 80 CB LEU A 6 -10.385 -4.310 0.496 1.00 0.00 C ATOM 81 CG LEU A 6 -10.603 -5.621 1.255 1.00 0.00 C ATOM 82 CD1 LEU A 6 -10.420 -6.826 0.331 1.00 0.00 C ATOM 83 CD2 LEU A 6 -9.696 -5.699 2.486 1.00 0.00 C ATOM 0 H LEU A 6 -12.810 -3.822 0.484 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.773 -3.148 2.211 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -10.811 -4.415 -0.502 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.313 -4.160 0.370 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.633 -5.642 1.612 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.580 -7.745 0.895 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.140 -6.771 -0.485 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.409 -6.822 -0.076 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.871 -6.640 3.008 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.653 -5.645 2.174 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.918 -4.867 3.155 1.00 0.00 H new ATOM 95 N ILE A 7 -10.654 -1.370 -0.550 1.00 0.00 N ATOM 96 CA ILE A 7 -9.994 -0.244 -1.187 1.00 0.00 C ATOM 97 C ILE A 7 -10.367 1.044 -0.449 1.00 0.00 C ATOM 98 O ILE A 7 -9.505 1.880 -0.178 1.00 0.00 O ATOM 99 CB ILE A 7 -10.314 -0.211 -2.682 1.00 0.00 C ATOM 100 CG1 ILE A 7 -9.535 -1.293 -3.434 1.00 0.00 C ATOM 101 CG2 ILE A 7 -10.066 1.182 -3.265 1.00 0.00 C ATOM 102 CD1 ILE A 7 -8.105 -0.835 -3.729 1.00 0.00 C ATOM 0 H ILE A 7 -11.374 -1.819 -1.117 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.911 -0.349 -1.119 1.00 0.00 H new ATOM 0 HB ILE A 7 -11.374 -0.430 -2.809 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -9.513 -2.208 -2.842 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -10.045 -1.530 -4.368 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -10.301 1.178 -4.329 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -10.700 1.908 -2.756 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -9.020 1.454 -3.126 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -7.574 -1.622 -4.264 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -8.131 0.066 -4.342 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -7.591 -0.622 -2.792 1.00 0.00 H new ATOM 114 N LYS A 8 -11.651 1.164 -0.148 1.00 0.00 N ATOM 115 CA LYS A 8 -12.131 2.281 0.647 1.00 0.00 C ATOM 116 C LYS A 8 -11.201 2.487 1.845 1.00 0.00 C ATOM 117 O LYS A 8 -10.776 3.609 2.120 1.00 0.00 O ATOM 118 CB LYS A 8 -13.597 2.073 1.035 1.00 0.00 C ATOM 119 CG LYS A 8 -14.194 3.350 1.630 1.00 0.00 C ATOM 120 CD LYS A 8 -14.662 4.302 0.527 1.00 0.00 C ATOM 121 CE LYS A 8 -15.305 5.556 1.122 1.00 0.00 C ATOM 122 NZ LYS A 8 -15.731 6.480 0.046 1.00 0.00 N ATOM 0 H LYS A 8 -12.374 0.506 -0.440 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.107 3.201 0.063 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.170 1.774 0.157 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.674 1.261 1.758 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -15.034 3.096 2.277 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.451 3.847 2.253 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.815 4.585 -0.098 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -15.378 3.793 -0.118 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -16.165 5.277 1.731 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -14.596 6.058 1.781 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -16.165 7.326 0.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -14.904 6.760 -0.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -16.423 6.004 -0.567 1.00 0.00 H new ATOM 136 N LYS A 9 -10.913 1.388 2.525 1.00 0.00 N ATOM 137 CA LYS A 9 -10.174 1.453 3.774 1.00 0.00 C ATOM 138 C LYS A 9 -8.679 1.572 3.470 1.00 0.00 C ATOM 139 O LYS A 9 -7.938 2.210 4.219 1.00 0.00 O ATOM 140 CB LYS A 9 -10.526 0.263 4.669 1.00 0.00 C ATOM 141 CG LYS A 9 -10.125 0.530 6.120 1.00 0.00 C ATOM 142 CD LYS A 9 -11.196 1.350 6.843 1.00 0.00 C ATOM 143 CE LYS A 9 -10.814 1.582 8.306 1.00 0.00 C ATOM 144 NZ LYS A 9 -11.848 2.391 8.990 1.00 0.00 N ATOM 0 H LYS A 9 -11.178 0.447 2.235 1.00 0.00 H new ATOM 0 HA LYS A 9 -10.458 2.341 4.339 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.597 0.067 4.614 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -10.019 -0.631 4.307 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -9.974 -0.416 6.639 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.175 1.063 6.146 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.326 2.309 6.341 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.153 0.831 6.791 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -10.698 0.625 8.814 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -9.851 2.090 8.360 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.573 2.539 9.982 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.939 3.312 8.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -12.759 1.891 8.954 1.00 0.00 H new ATOM 158 N PHE A 10 -8.279 0.949 2.372 1.00 0.00 N ATOM 159 CA PHE A 10 -6.866 0.789 2.075 1.00 0.00 C ATOM 160 C PHE A 10 -6.585 1.048 0.593 1.00 0.00 C ATOM 161 O PHE A 10 -6.189 0.139 -0.135 1.00 0.00 O ATOM 162 CB PHE A 10 -6.500 -0.659 2.406 1.00 0.00 C ATOM 163 CG PHE A 10 -6.849 -1.078 3.835 1.00 0.00 C ATOM 164 CD1 PHE A 10 -6.299 -0.420 4.891 1.00 0.00 C ATOM 165 CD2 PHE A 10 -7.711 -2.108 4.051 1.00 0.00 C ATOM 166 CE1 PHE A 10 -6.624 -0.809 6.218 1.00 0.00 C ATOM 167 CE2 PHE A 10 -8.036 -2.497 5.377 1.00 0.00 C ATOM 168 CZ PHE A 10 -7.486 -1.839 6.432 1.00 0.00 C ATOM 0 H PHE A 10 -8.909 0.549 1.677 1.00 0.00 H new ATOM 0 HA PHE A 10 -6.280 1.500 2.658 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -7.013 -1.321 1.709 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -5.430 -0.798 2.249 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -5.615 0.398 4.720 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -8.148 -2.630 3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.187 -0.287 7.056 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.720 -3.315 5.548 1.00 0.00 H new ATOM 0 HZ PHE A 10 -7.734 -2.134 7.441 1.00 0.00 H new ATOM 178 N GLY A 11 -6.799 2.291 0.191 1.00 0.00 N ATOM 179 CA GLY A 11 -6.432 2.719 -1.148 1.00 0.00 C ATOM 180 C GLY A 11 -4.920 2.618 -1.361 1.00 0.00 C ATOM 181 O GLY A 11 -4.204 3.608 -1.225 1.00 0.00 O ATOM 0 H GLY A 11 -7.222 3.017 0.769 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -6.949 2.104 -1.885 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.757 3.747 -1.307 1.00 0.00 H new ATOM 185 N ARG A 12 -4.481 1.414 -1.692 1.00 0.00 N ATOM 186 CA ARG A 12 -3.072 1.177 -1.958 1.00 0.00 C ATOM 187 C ARG A 12 -2.234 1.524 -0.725 1.00 0.00 C ATOM 188 O ARG A 12 -1.059 1.866 -0.845 1.00 0.00 O ATOM 189 CB ARG A 12 -2.588 2.010 -3.147 1.00 0.00 C ATOM 190 CG ARG A 12 -3.477 1.785 -4.372 1.00 0.00 C ATOM 191 CD ARG A 12 -2.931 2.534 -5.589 1.00 0.00 C ATOM 192 NE ARG A 12 -3.830 2.339 -6.748 1.00 0.00 N ATOM 193 CZ ARG A 12 -3.638 2.896 -7.951 1.00 0.00 C ATOM 194 NH1 ARG A 12 -2.563 3.668 -8.167 1.00 0.00 N ATOM 195 NH2 ARG A 12 -4.517 2.680 -8.939 1.00 0.00 N ATOM 0 H ARG A 12 -5.076 0.591 -1.782 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.952 0.120 -2.197 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.591 3.067 -2.880 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -1.558 1.744 -3.387 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.536 0.719 -4.593 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.491 2.123 -4.157 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.841 3.596 -5.362 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -1.931 2.174 -5.829 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.648 1.743 -6.623 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -1.893 3.831 -7.416 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.416 4.093 -9.083 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.333 2.091 -8.775 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.370 3.105 -9.855 1.00 0.00 H new ATOM 209 N LYS A 13 -2.873 1.426 0.432 1.00 0.00 N ATOM 210 CA LYS A 13 -2.180 1.647 1.689 1.00 0.00 C ATOM 211 C LYS A 13 -1.302 0.434 2.003 1.00 0.00 C ATOM 212 O LYS A 13 -0.181 0.583 2.488 1.00 0.00 O ATOM 213 CB LYS A 13 -3.178 1.987 2.799 1.00 0.00 C ATOM 214 CG LYS A 13 -3.837 3.344 2.545 1.00 0.00 C ATOM 215 CD LYS A 13 -2.951 4.486 3.046 1.00 0.00 C ATOM 216 CE LYS A 13 -3.642 5.839 2.860 1.00 0.00 C ATOM 217 NZ LYS A 13 -2.768 6.937 3.332 1.00 0.00 N ATOM 0 H LYS A 13 -3.863 1.197 0.525 1.00 0.00 H new ATOM 0 HA LYS A 13 -1.518 2.509 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.942 1.212 2.856 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.666 2.001 3.761 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -4.026 3.467 1.479 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.804 3.382 3.047 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -2.718 4.335 4.100 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.004 4.480 2.506 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.887 5.988 1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -4.582 5.852 3.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.252 7.848 3.199 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.556 6.802 4.341 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -1.881 6.933 2.788 1.00 0.00 H new ATOM 231 N ALA A 14 -1.845 -0.740 1.716 1.00 0.00 N ATOM 232 CA ALA A 14 -1.107 -1.976 1.916 1.00 0.00 C ATOM 233 C ALA A 14 0.108 -1.996 0.987 1.00 0.00 C ATOM 234 O ALA A 14 1.177 -2.470 1.368 1.00 0.00 O ATOM 235 CB ALA A 14 -2.036 -3.169 1.686 1.00 0.00 C ATOM 0 H ALA A 14 -2.788 -0.862 1.346 1.00 0.00 H new ATOM 0 HA ALA A 14 -0.740 -2.042 2.940 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.482 -4.096 1.836 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -2.867 -3.125 2.390 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.422 -3.138 0.667 1.00 0.00 H new ATOM 241 N ILE A 15 -0.095 -1.475 -0.214 1.00 0.00 N ATOM 242 CA ILE A 15 0.958 -1.463 -1.214 1.00 0.00 C ATOM 243 C ILE A 15 2.029 -0.449 -0.807 1.00 0.00 C ATOM 244 O ILE A 15 3.223 -0.726 -0.913 1.00 0.00 O ATOM 245 CB ILE A 15 0.373 -1.217 -2.606 1.00 0.00 C ATOM 246 CG1 ILE A 15 -0.560 -2.356 -3.018 1.00 0.00 C ATOM 247 CG2 ILE A 15 1.483 -0.983 -3.633 1.00 0.00 C ATOM 248 CD1 ILE A 15 -1.369 -1.980 -4.262 1.00 0.00 C ATOM 0 H ILE A 15 -0.975 -1.057 -0.517 1.00 0.00 H new ATOM 0 HA ILE A 15 1.445 -2.437 -1.267 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.228 -0.308 -2.569 1.00 0.00 H new ATOM 0 HG12 ILE A 15 0.024 -3.255 -3.217 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -1.237 -2.591 -2.197 1.00 0.00 H new ATOM 0 HG21 ILE A 15 1.041 -0.811 -4.614 1.00 0.00 H new ATOM 0 HG22 ILE A 15 2.070 -0.112 -3.342 1.00 0.00 H new ATOM 0 HG23 ILE A 15 2.130 -1.859 -3.676 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -2.024 -2.808 -4.534 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.970 -1.095 -4.052 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -0.690 -1.769 -5.088 1.00 0.00 H new ATOM 260 N SER A 16 1.564 0.705 -0.352 1.00 0.00 N ATOM 261 CA SER A 16 2.467 1.756 0.085 1.00 0.00 C ATOM 262 C SER A 16 3.330 1.256 1.245 1.00 0.00 C ATOM 263 O SER A 16 4.539 1.483 1.266 1.00 0.00 O ATOM 264 CB SER A 16 1.694 3.009 0.500 1.00 0.00 C ATOM 265 OG SER A 16 1.082 3.653 -0.614 1.00 0.00 O ATOM 0 H SER A 16 0.573 0.935 -0.276 1.00 0.00 H new ATOM 0 HA SER A 16 3.113 2.021 -0.752 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.929 2.738 1.227 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.371 3.706 0.994 1.00 0.00 H new ATOM 0 HG SER A 16 0.282 3.154 -0.882 1.00 0.00 H new ATOM 271 N TYR A 17 2.676 0.585 2.181 1.00 0.00 N ATOM 272 CA TYR A 17 3.362 0.081 3.359 1.00 0.00 C ATOM 273 C TYR A 17 4.337 -1.038 2.989 1.00 0.00 C ATOM 274 O TYR A 17 5.402 -1.162 3.591 1.00 0.00 O ATOM 275 CB TYR A 17 2.272 -0.488 4.270 1.00 0.00 C ATOM 276 CG TYR A 17 2.799 -1.053 5.591 1.00 0.00 C ATOM 277 CD1 TYR A 17 2.966 -0.221 6.679 1.00 0.00 C ATOM 278 CD2 TYR A 17 3.107 -2.394 5.695 1.00 0.00 C ATOM 279 CE1 TYR A 17 3.461 -0.752 7.923 1.00 0.00 C ATOM 280 CE2 TYR A 17 3.603 -2.926 6.938 1.00 0.00 C ATOM 281 CZ TYR A 17 3.755 -2.078 7.990 1.00 0.00 C ATOM 282 OH TYR A 17 4.224 -2.580 9.165 1.00 0.00 O ATOM 0 H TYR A 17 1.678 0.378 2.148 1.00 0.00 H new ATOM 0 HA TYR A 17 3.935 0.874 3.838 1.00 0.00 H new ATOM 0 HB2 TYR A 17 1.547 0.296 4.486 1.00 0.00 H new ATOM 0 HB3 TYR A 17 1.741 -1.276 3.736 1.00 0.00 H new ATOM 0 HD1 TYR A 17 2.725 0.829 6.598 1.00 0.00 H new ATOM 0 HD2 TYR A 17 2.976 -3.045 4.843 1.00 0.00 H new ATOM 0 HE1 TYR A 17 3.596 -0.112 8.782 1.00 0.00 H new ATOM 0 HE2 TYR A 17 3.848 -3.974 7.032 1.00 0.00 H new ATOM 0 HH TYR A 17 4.390 -3.541 9.067 1.00 0.00 H new ATOM 292 N ALA A 18 3.938 -1.824 2.000 1.00 0.00 N ATOM 293 CA ALA A 18 4.776 -2.911 1.523 1.00 0.00 C ATOM 294 C ALA A 18 6.054 -2.333 0.911 1.00 0.00 C ATOM 295 O ALA A 18 7.147 -2.843 1.153 1.00 0.00 O ATOM 296 CB ALA A 18 3.988 -3.765 0.527 1.00 0.00 C ATOM 0 H ALA A 18 3.045 -1.730 1.516 1.00 0.00 H new ATOM 0 HA ALA A 18 5.069 -3.560 2.348 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.617 -4.580 0.169 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.106 -4.176 1.018 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.679 -3.148 -0.317 1.00 0.00 H new ATOM 302 N VAL A 19 5.873 -1.277 0.131 1.00 0.00 N ATOM 303 CA VAL A 19 6.991 -0.657 -0.558 1.00 0.00 C ATOM 304 C VAL A 19 7.903 0.024 0.466 1.00 0.00 C ATOM 305 O VAL A 19 9.125 -0.074 0.377 1.00 0.00 O ATOM 306 CB VAL A 19 6.476 0.303 -1.632 1.00 0.00 C ATOM 307 CG1 VAL A 19 7.566 1.293 -2.050 1.00 0.00 C ATOM 308 CG2 VAL A 19 5.939 -0.464 -2.842 1.00 0.00 C ATOM 0 H VAL A 19 4.969 -0.836 -0.039 1.00 0.00 H new ATOM 0 HA VAL A 19 7.587 -1.410 -1.073 1.00 0.00 H new ATOM 0 HB VAL A 19 5.651 0.873 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.174 1.964 -2.814 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.881 1.874 -1.184 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.420 0.746 -2.450 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.579 0.242 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.736 -1.072 -3.270 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.119 -1.110 -2.529 1.00 0.00 H new ATOM 318 N LYS A 20 7.271 0.701 1.414 1.00 0.00 N ATOM 319 CA LYS A 20 8.009 1.457 2.411 1.00 0.00 C ATOM 320 C LYS A 20 8.801 0.491 3.294 1.00 0.00 C ATOM 321 O LYS A 20 9.935 0.779 3.673 1.00 0.00 O ATOM 322 CB LYS A 20 7.066 2.373 3.194 1.00 0.00 C ATOM 323 CG LYS A 20 6.563 3.522 2.315 1.00 0.00 C ATOM 324 CD LYS A 20 7.514 4.718 2.379 1.00 0.00 C ATOM 325 CE LYS A 20 7.024 5.856 1.481 1.00 0.00 C ATOM 326 NZ LYS A 20 7.947 7.011 1.558 1.00 0.00 N ATOM 0 H LYS A 20 6.257 0.741 1.512 1.00 0.00 H new ATOM 0 HA LYS A 20 8.732 2.117 1.931 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.219 1.797 3.566 1.00 0.00 H new ATOM 0 HB3 LYS A 20 7.584 2.776 4.064 1.00 0.00 H new ATOM 0 HG2 LYS A 20 6.470 3.182 1.284 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.568 3.826 2.641 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.593 5.070 3.408 1.00 0.00 H new ATOM 0 HD3 LYS A 20 8.513 4.410 2.070 1.00 0.00 H new ATOM 0 HE2 LYS A 20 6.952 5.509 0.450 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.023 6.162 1.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 7.600 7.774 0.943 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.995 7.352 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.895 6.719 1.246 1.00 0.00 H new ATOM 340 N LYS A 21 8.172 -0.635 3.597 1.00 0.00 N ATOM 341 CA LYS A 21 8.825 -1.669 4.382 1.00 0.00 C ATOM 342 C LYS A 21 9.982 -2.261 3.575 1.00 0.00 C ATOM 343 O LYS A 21 11.105 -2.355 4.071 1.00 0.00 O ATOM 344 CB LYS A 21 7.806 -2.710 4.850 1.00 0.00 C ATOM 345 CG LYS A 21 8.479 -3.797 5.692 1.00 0.00 C ATOM 346 CD LYS A 21 7.451 -4.807 6.206 1.00 0.00 C ATOM 347 CE LYS A 21 8.132 -5.932 6.986 1.00 0.00 C ATOM 348 NZ LYS A 21 7.134 -6.922 7.447 1.00 0.00 N ATOM 0 H LYS A 21 7.217 -0.854 3.313 1.00 0.00 H new ATOM 0 HA LYS A 21 9.253 -1.245 5.290 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.026 -2.223 5.435 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.321 -3.163 3.986 1.00 0.00 H new ATOM 0 HG2 LYS A 21 9.232 -4.311 5.094 1.00 0.00 H new ATOM 0 HG3 LYS A 21 8.998 -3.340 6.535 1.00 0.00 H new ATOM 0 HD2 LYS A 21 6.728 -4.302 6.846 1.00 0.00 H new ATOM 0 HD3 LYS A 21 6.896 -5.226 5.367 1.00 0.00 H new ATOM 0 HE2 LYS A 21 8.874 -6.422 6.356 1.00 0.00 H new ATOM 0 HE3 LYS A 21 8.664 -5.518 7.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 7.614 -7.679 7.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 6.441 -6.454 8.066 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 6.644 -7.330 6.625 1.00 0.00 H new ATOM 362 N ALA A 22 9.670 -2.644 2.347 1.00 0.00 N ATOM 363 CA ALA A 22 10.532 -3.549 1.603 1.00 0.00 C ATOM 364 C ALA A 22 11.471 -2.735 0.712 1.00 0.00 C ATOM 365 O ALA A 22 12.230 -3.298 -0.074 1.00 0.00 O ATOM 366 CB ALA A 22 9.673 -4.530 0.803 1.00 0.00 C ATOM 0 H ALA A 22 8.833 -2.345 1.847 1.00 0.00 H new ATOM 0 HA ALA A 22 11.150 -4.136 2.283 1.00 0.00 H new ATOM 0 HB1 ALA A 22 10.319 -5.208 0.245 1.00 0.00 H new ATOM 0 HB2 ALA A 22 9.046 -5.104 1.485 1.00 0.00 H new ATOM 0 HB3 ALA A 22 9.041 -3.977 0.108 1.00 0.00 H new ATOM 372 N ARG A 23 11.388 -1.422 0.863 1.00 0.00 N ATOM 373 CA ARG A 23 12.188 -0.522 0.049 1.00 0.00 C ATOM 374 C ARG A 23 12.016 -0.854 -1.434 1.00 0.00 C ATOM 375 O ARG A 23 12.998 -0.982 -2.164 1.00 0.00 O ATOM 376 CB ARG A 23 13.670 -0.617 0.417 1.00 0.00 C ATOM 377 CG ARG A 23 13.887 -0.322 1.902 1.00 0.00 C ATOM 378 CD ARG A 23 13.554 1.135 2.227 1.00 0.00 C ATOM 379 NE ARG A 23 14.156 1.515 3.524 1.00 0.00 N ATOM 380 CZ ARG A 23 14.216 2.772 3.985 1.00 0.00 C ATOM 381 NH1 ARG A 23 13.679 3.773 3.274 1.00 0.00 N ATOM 382 NH2 ARG A 23 14.815 3.029 5.156 1.00 0.00 N ATOM 0 H ARG A 23 10.779 -0.959 1.537 1.00 0.00 H new ATOM 0 HA ARG A 23 11.842 0.494 0.240 1.00 0.00 H new ATOM 0 HB2 ARG A 23 14.043 -1.614 0.182 1.00 0.00 H new ATOM 0 HB3 ARG A 23 14.244 0.088 -0.185 1.00 0.00 H new ATOM 0 HG2 ARG A 23 13.263 -0.984 2.503 1.00 0.00 H new ATOM 0 HG3 ARG A 23 14.923 -0.530 2.170 1.00 0.00 H new ATOM 0 HD2 ARG A 23 13.929 1.787 1.438 1.00 0.00 H new ATOM 0 HD3 ARG A 23 12.473 1.270 2.265 1.00 0.00 H new ATOM 0 HE ARG A 23 14.550 0.774 4.104 1.00 0.00 H new ATOM 0 HH11 ARG A 23 13.225 3.578 2.382 1.00 0.00 H new ATOM 0 HH12 ARG A 23 13.725 4.730 3.625 1.00 0.00 H new ATOM 0 HH21 ARG A 23 15.225 2.268 5.697 1.00 0.00 H new ATOM 0 HH22 ARG A 23 14.860 3.986 5.506 1.00 0.00 H new ATOM 396 N GLY A 24 10.760 -0.983 -1.837 1.00 0.00 N ATOM 397 CA GLY A 24 10.447 -1.352 -3.207 1.00 0.00 C ATOM 398 C GLY A 24 10.548 -0.142 -4.138 1.00 0.00 C ATOM 399 O GLY A 24 9.537 0.337 -4.649 1.00 0.00 O ATOM 0 H GLY A 24 9.947 -0.838 -1.238 1.00 0.00 H new ATOM 0 HA2 GLY A 24 11.131 -2.132 -3.543 1.00 0.00 H new ATOM 0 HA3 GLY A 24 9.441 -1.769 -3.254 1.00 0.00 H new ATOM 403 N LYS A 25 11.775 0.317 -4.328 1.00 0.00 N ATOM 404 CA LYS A 25 12.019 1.476 -5.171 1.00 0.00 C ATOM 405 C LYS A 25 11.819 1.085 -6.637 1.00 0.00 C ATOM 406 O LYS A 25 11.231 1.840 -7.410 1.00 0.00 O ATOM 407 CB LYS A 25 13.396 2.073 -4.876 1.00 0.00 C ATOM 408 CG LYS A 25 13.442 2.674 -3.469 1.00 0.00 C ATOM 409 CD LYS A 25 14.876 3.036 -3.075 1.00 0.00 C ATOM 410 CE LYS A 25 15.374 4.247 -3.865 1.00 0.00 C ATOM 411 NZ LYS A 25 16.695 4.687 -3.365 1.00 0.00 N ATOM 0 H LYS A 25 12.612 -0.092 -3.913 1.00 0.00 H new ATOM 0 HA LYS A 25 11.301 2.266 -4.950 1.00 0.00 H new ATOM 0 HB2 LYS A 25 14.159 1.301 -4.971 1.00 0.00 H new ATOM 0 HB3 LYS A 25 13.628 2.843 -5.612 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.814 3.564 -3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 25 13.032 1.963 -2.752 1.00 0.00 H new ATOM 0 HD2 LYS A 25 14.920 3.251 -2.007 1.00 0.00 H new ATOM 0 HD3 LYS A 25 15.532 2.185 -3.256 1.00 0.00 H new ATOM 0 HE2 LYS A 25 15.445 3.994 -4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 25 14.657 5.063 -3.780 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 17.017 5.510 -3.913 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 16.617 4.948 -2.361 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.381 3.912 -3.468 1.00 0.00 H new ATOM 425 N HIS A 26 12.321 -0.092 -6.976 1.00 0.00 N ATOM 426 CA HIS A 26 12.186 -0.603 -8.329 1.00 0.00 C ATOM 427 C HIS A 26 12.833 0.375 -9.313 1.00 0.00 C ATOM 428 O HIS A 26 13.785 1.033 -8.967 1.00 0.00 O ATOM 429 CB HIS A 26 10.720 -0.890 -8.658 1.00 0.00 C ATOM 430 CG HIS A 26 10.001 -1.697 -7.603 1.00 0.00 C ATOM 431 ND1 HIS A 26 8.747 -1.361 -7.126 1.00 0.00 N ATOM 432 CD2 HIS A 26 10.374 -2.829 -6.940 1.00 0.00 C ATOM 433 CE1 HIS A 26 8.390 -2.256 -6.217 1.00 0.00 C ATOM 434 NE2 HIS A 26 9.401 -3.165 -6.103 1.00 0.00 N ATOM 435 OXT HIS A 26 12.273 0.405 -10.478 1.00 0.00 O ATOM 0 H HIS A 26 12.823 -0.708 -6.336 1.00 0.00 H new ATOM 0 HA HIS A 26 12.711 -1.554 -8.416 1.00 0.00 H new ATOM 0 HB2 HIS A 26 10.197 0.056 -8.796 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.669 -1.424 -9.607 1.00 0.00 H new ATOM 0 HD2 HIS A 26 11.304 -3.362 -7.074 1.00 0.00 H new ATOM 0 HE1 HIS A 26 7.462 -2.265 -5.664 1.00 0.00 H new ATOM 0 HE2 HIS A 26 9.408 -3.970 -5.477 1.00 0.00 H new TER 444 HIS A 26