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 Set 1.1: A 15 HIS : no HD1:sc= -0.205 K(o=-0.21,f=-1.1) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 161:sc= 0 (180deg=-0.0986) 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+ 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 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 7.147 -13.214 -8.490 1.00 0.00 N ATOM 2 CA LYS A 1 7.813 -12.483 -9.606 1.00 0.00 C ATOM 3 C LYS A 1 6.832 -11.505 -10.258 1.00 0.00 C ATOM 4 O LYS A 1 6.404 -11.693 -11.380 1.00 0.00 O ATOM 5 CB LYS A 1 8.226 -13.570 -10.599 1.00 0.00 C ATOM 6 CG LYS A 1 9.469 -13.113 -11.366 1.00 0.00 C ATOM 7 CD LYS A 1 9.060 -12.618 -12.754 1.00 0.00 C ATOM 8 CE LYS A 1 8.600 -13.804 -13.605 1.00 0.00 C ATOM 9 NZ LYS A 1 8.338 -13.228 -14.953 1.00 0.00 N ATOM 0 H1 LYS A 1 7.823 -13.875 -8.056 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.820 -12.533 -7.775 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.333 -13.745 -8.860 1.00 0.00 H new ATOM 0 HA LYS A 1 8.666 -11.896 -9.265 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.433 -14.501 -10.071 1.00 0.00 H new ATOM 0 HB3 LYS A 1 7.411 -13.772 -11.294 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.974 -12.317 -10.819 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.177 -13.937 -11.456 1.00 0.00 H new ATOM 0 HD2 LYS A 1 8.257 -11.885 -12.668 1.00 0.00 H new ATOM 0 HD3 LYS A 1 9.900 -12.116 -13.235 1.00 0.00 H new ATOM 0 HE2 LYS A 1 9.365 -14.580 -13.648 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.703 -14.264 -13.190 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 8.018 -13.980 -15.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 7.601 -12.497 -14.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.212 -12.804 -15.325 1.00 0.00 H new ATOM 25 N LEU A 2 6.475 -10.461 -9.562 1.00 0.00 N ATOM 26 CA LEU A 2 5.522 -9.469 -10.139 1.00 0.00 C ATOM 27 C LEU A 2 6.017 -8.045 -9.868 1.00 0.00 C ATOM 28 O LEU A 2 7.073 -7.842 -9.301 1.00 0.00 O ATOM 29 CB LEU A 2 4.200 -9.722 -9.413 1.00 0.00 C ATOM 30 CG LEU A 2 3.181 -10.300 -10.396 1.00 0.00 C ATOM 31 CD1 LEU A 2 2.312 -11.335 -9.679 1.00 0.00 C ATOM 32 CD2 LEU A 2 2.296 -9.173 -10.934 1.00 0.00 C ATOM 0 H LEU A 2 6.801 -10.251 -8.619 1.00 0.00 H new ATOM 0 HA LEU A 2 5.420 -9.572 -11.219 1.00 0.00 H new ATOM 0 HB2 LEU A 2 4.354 -10.413 -8.584 1.00 0.00 H new ATOM 0 HB3 LEU A 2 3.823 -8.792 -8.987 1.00 0.00 H new ATOM 0 HG LEU A 2 3.704 -10.777 -11.225 1.00 0.00 H new ATOM 0 HD11 LEU A 2 1.585 -11.748 -10.379 1.00 0.00 H new ATOM 0 HD12 LEU A 2 2.943 -12.137 -9.296 1.00 0.00 H new ATOM 0 HD13 LEU A 2 1.788 -10.859 -8.850 1.00 0.00 H new ATOM 0 HD21 LEU A 2 1.569 -9.584 -11.635 1.00 0.00 H new ATOM 0 HD22 LEU A 2 1.772 -8.695 -10.106 1.00 0.00 H new ATOM 0 HD23 LEU A 2 2.916 -8.436 -11.445 1.00 0.00 H new ATOM 44 N LYS A 3 5.264 -7.059 -10.268 1.00 0.00 N ATOM 45 CA LYS A 3 5.694 -5.650 -10.029 1.00 0.00 C ATOM 46 C LYS A 3 4.906 -5.049 -8.862 1.00 0.00 C ATOM 47 O LYS A 3 4.295 -4.006 -8.985 1.00 0.00 O ATOM 48 CB LYS A 3 5.376 -4.912 -11.332 1.00 0.00 C ATOM 49 CG LYS A 3 5.818 -3.451 -11.214 1.00 0.00 C ATOM 50 CD LYS A 3 6.400 -2.982 -12.548 1.00 0.00 C ATOM 51 CE LYS A 3 7.107 -1.638 -12.352 1.00 0.00 C ATOM 52 NZ LYS A 3 6.742 -0.833 -13.551 1.00 0.00 N ATOM 0 H LYS A 3 4.371 -7.166 -10.749 1.00 0.00 H new ATOM 0 HA LYS A 3 6.750 -5.577 -9.769 1.00 0.00 H new ATOM 0 HB2 LYS A 3 5.887 -5.391 -12.167 1.00 0.00 H new ATOM 0 HB3 LYS A 3 4.307 -4.964 -11.540 1.00 0.00 H new ATOM 0 HG2 LYS A 3 4.970 -2.825 -10.936 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.563 -3.348 -10.425 1.00 0.00 H new ATOM 0 HD2 LYS A 3 7.103 -3.722 -12.931 1.00 0.00 H new ATOM 0 HD3 LYS A 3 5.606 -2.883 -13.289 1.00 0.00 H new ATOM 0 HE2 LYS A 3 6.780 -1.150 -11.434 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.187 -1.767 -12.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.190 0.104 -13.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 7.072 -1.319 -14.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 5.709 -0.721 -13.593 1.00 0.00 H new ATOM 66 N LEU A 4 4.914 -5.699 -7.729 1.00 0.00 N ATOM 67 CA LEU A 4 4.164 -5.162 -6.556 1.00 0.00 C ATOM 68 C LEU A 4 4.806 -5.633 -5.246 1.00 0.00 C ATOM 69 O LEU A 4 4.279 -6.479 -4.553 1.00 0.00 O ATOM 70 CB LEU A 4 2.733 -5.708 -6.685 1.00 0.00 C ATOM 71 CG LEU A 4 2.740 -7.142 -7.237 1.00 0.00 C ATOM 72 CD1 LEU A 4 3.120 -8.120 -6.126 1.00 0.00 C ATOM 73 CD2 LEU A 4 1.341 -7.486 -7.754 1.00 0.00 C ATOM 0 H LEU A 4 5.406 -6.577 -7.565 1.00 0.00 H new ATOM 0 HA LEU A 4 4.174 -4.072 -6.540 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.244 -5.692 -5.711 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.152 -5.063 -7.344 1.00 0.00 H new ATOM 0 HG LEU A 4 3.465 -7.216 -8.047 1.00 0.00 H new ATOM 0 HD11 LEU A 4 3.124 -9.136 -6.521 1.00 0.00 H new ATOM 0 HD12 LEU A 4 4.112 -7.874 -5.748 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.395 -8.049 -5.315 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.338 -8.503 -8.147 1.00 0.00 H new ATOM 0 HD22 LEU A 4 0.623 -7.411 -6.938 1.00 0.00 H new ATOM 0 HD23 LEU A 4 1.064 -6.790 -8.546 1.00 0.00 H new ATOM 85 N PHE A 5 5.938 -5.086 -4.899 1.00 0.00 N ATOM 86 CA PHE A 5 6.608 -5.503 -3.632 1.00 0.00 C ATOM 87 C PHE A 5 5.879 -4.909 -2.425 1.00 0.00 C ATOM 88 O PHE A 5 4.977 -5.507 -1.873 1.00 0.00 O ATOM 89 CB PHE A 5 8.032 -4.952 -3.734 1.00 0.00 C ATOM 90 CG PHE A 5 8.763 -5.653 -4.854 1.00 0.00 C ATOM 91 CD1 PHE A 5 8.613 -7.033 -5.030 1.00 0.00 C ATOM 92 CD2 PHE A 5 9.590 -4.924 -5.715 1.00 0.00 C ATOM 93 CE1 PHE A 5 9.290 -7.684 -6.069 1.00 0.00 C ATOM 94 CE2 PHE A 5 10.267 -5.574 -6.754 1.00 0.00 C ATOM 95 CZ PHE A 5 10.117 -6.954 -6.931 1.00 0.00 C ATOM 0 H PHE A 5 6.428 -4.370 -5.435 1.00 0.00 H new ATOM 0 HA PHE A 5 6.602 -6.585 -3.499 1.00 0.00 H new ATOM 0 HB2 PHE A 5 8.006 -3.878 -3.919 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.559 -5.101 -2.792 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.975 -7.596 -4.365 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.706 -3.859 -5.578 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.174 -8.749 -6.205 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.905 -5.010 -7.419 1.00 0.00 H new ATOM 0 HZ PHE A 5 10.639 -7.456 -7.732 1.00 0.00 H new ATOM 105 N LYS A 6 6.268 -3.742 -2.012 1.00 0.00 N ATOM 106 CA LYS A 6 5.610 -3.097 -0.837 1.00 0.00 C ATOM 107 C LYS A 6 4.090 -3.042 -1.032 1.00 0.00 C ATOM 108 O LYS A 6 3.342 -2.859 -0.092 1.00 0.00 O ATOM 109 CB LYS A 6 6.191 -1.684 -0.785 1.00 0.00 C ATOM 110 CG LYS A 6 7.707 -1.764 -0.600 1.00 0.00 C ATOM 111 CD LYS A 6 8.042 -1.682 0.890 1.00 0.00 C ATOM 112 CE LYS A 6 9.543 -1.443 1.063 1.00 0.00 C ATOM 113 NZ LYS A 6 9.694 0.038 1.089 1.00 0.00 N ATOM 0 H LYS A 6 7.019 -3.198 -2.437 1.00 0.00 H new ATOM 0 HA LYS A 6 5.789 -3.650 0.085 1.00 0.00 H new ATOM 0 HB2 LYS A 6 5.954 -1.147 -1.704 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.742 -1.125 0.036 1.00 0.00 H new ATOM 0 HG2 LYS A 6 8.087 -2.696 -1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 6 8.194 -0.951 -1.139 1.00 0.00 H new ATOM 0 HD2 LYS A 6 7.478 -0.874 1.356 1.00 0.00 H new ATOM 0 HD3 LYS A 6 7.750 -2.605 1.391 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.911 -1.894 1.984 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.110 -1.884 0.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 10.698 0.283 1.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 9.341 0.439 0.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 9.148 0.429 1.883 1.00 0.00 H new ATOM 127 N LYS A 7 3.628 -3.194 -2.241 1.00 0.00 N ATOM 128 CA LYS A 7 2.158 -3.143 -2.489 1.00 0.00 C ATOM 129 C LYS A 7 1.456 -4.307 -1.790 1.00 0.00 C ATOM 130 O LYS A 7 0.264 -4.280 -1.555 1.00 0.00 O ATOM 131 CB LYS A 7 2.010 -3.259 -4.006 1.00 0.00 C ATOM 132 CG LYS A 7 0.630 -2.752 -4.427 1.00 0.00 C ATOM 133 CD LYS A 7 0.445 -2.975 -5.929 1.00 0.00 C ATOM 134 CE LYS A 7 0.693 -1.663 -6.677 1.00 0.00 C ATOM 135 NZ LYS A 7 0.303 -1.943 -8.088 1.00 0.00 N ATOM 0 H LYS A 7 4.203 -3.351 -3.069 1.00 0.00 H new ATOM 0 HA LYS A 7 1.708 -2.229 -2.102 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.788 -2.680 -4.503 1.00 0.00 H new ATOM 0 HB3 LYS A 7 2.138 -4.296 -4.316 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.148 -3.276 -3.872 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.532 -1.693 -4.190 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.135 -3.742 -6.281 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.563 -3.336 -6.132 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.099 -0.851 -6.257 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.738 -1.361 -6.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.445 -1.089 -8.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 0.890 -2.715 -8.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.699 -2.221 -8.123 1.00 0.00 H new ATOM 149 N ILE A 8 2.187 -5.328 -1.461 1.00 0.00 N ATOM 150 CA ILE A 8 1.573 -6.504 -0.781 1.00 0.00 C ATOM 151 C ILE A 8 1.492 -6.274 0.731 1.00 0.00 C ATOM 152 O ILE A 8 0.864 -7.026 1.449 1.00 0.00 O ATOM 153 CB ILE A 8 2.508 -7.670 -1.095 1.00 0.00 C ATOM 154 CG1 ILE A 8 2.362 -8.035 -2.578 1.00 0.00 C ATOM 155 CG2 ILE A 8 2.139 -8.865 -0.209 1.00 0.00 C ATOM 156 CD1 ILE A 8 2.752 -9.499 -2.812 1.00 0.00 C ATOM 0 H ILE A 8 3.190 -5.403 -1.633 1.00 0.00 H new ATOM 0 HA ILE A 8 0.554 -6.688 -1.122 1.00 0.00 H new ATOM 0 HB ILE A 8 3.543 -7.393 -0.895 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.333 -7.871 -2.899 1.00 0.00 H new ATOM 0 HG13 ILE A 8 2.993 -7.383 -3.183 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.804 -9.700 -0.429 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.242 -8.586 0.840 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.108 -9.160 -0.406 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.642 -9.740 -3.869 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.788 -9.652 -2.510 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.103 -10.147 -2.223 1.00 0.00 H new ATOM 168 N GLY A 9 2.121 -5.242 1.221 1.00 0.00 N ATOM 169 CA GLY A 9 2.076 -4.972 2.685 1.00 0.00 C ATOM 170 C GLY A 9 1.145 -3.789 2.955 1.00 0.00 C ATOM 171 O GLY A 9 0.296 -3.839 3.824 1.00 0.00 O ATOM 0 H GLY A 9 2.663 -4.575 0.672 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.724 -5.855 3.218 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.077 -4.753 3.057 1.00 0.00 H new ATOM 175 N ILE A 10 1.296 -2.724 2.217 1.00 0.00 N ATOM 176 CA ILE A 10 0.418 -1.538 2.431 1.00 0.00 C ATOM 177 C ILE A 10 -0.425 -1.271 1.179 1.00 0.00 C ATOM 178 O ILE A 10 -0.548 -0.149 0.730 1.00 0.00 O ATOM 179 CB ILE A 10 1.374 -0.371 2.689 1.00 0.00 C ATOM 180 CG1 ILE A 10 2.489 -0.819 3.639 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.603 0.787 3.322 1.00 0.00 C ATOM 182 CD1 ILE A 10 3.826 -0.816 2.894 1.00 0.00 C ATOM 0 H ILE A 10 1.989 -2.623 1.475 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.276 -1.686 3.259 1.00 0.00 H new ATOM 0 HB ILE A 10 1.812 -0.047 1.745 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.538 -0.151 4.499 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.276 -1.817 4.022 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.283 1.619 3.506 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.190 1.109 2.646 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.165 0.460 4.265 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.620 -1.135 3.570 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.773 -1.501 2.048 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.039 0.190 2.533 1.00 0.00 H new ATOM 194 N GLY A 11 -1.008 -2.294 0.617 1.00 0.00 N ATOM 195 CA GLY A 11 -1.845 -2.098 -0.602 1.00 0.00 C ATOM 196 C GLY A 11 -3.311 -2.365 -0.255 1.00 0.00 C ATOM 197 O GLY A 11 -4.202 -1.675 -0.707 1.00 0.00 O ATOM 0 H GLY A 11 -0.942 -3.256 0.948 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.727 -1.082 -0.979 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.518 -2.772 -1.394 1.00 0.00 H new ATOM 201 N LYS A 12 -3.563 -3.362 0.547 1.00 0.00 N ATOM 202 CA LYS A 12 -4.968 -3.678 0.933 1.00 0.00 C ATOM 203 C LYS A 12 -5.586 -2.485 1.666 1.00 0.00 C ATOM 204 O LYS A 12 -6.785 -2.410 1.854 1.00 0.00 O ATOM 205 CB LYS A 12 -4.848 -4.889 1.864 1.00 0.00 C ATOM 206 CG LYS A 12 -6.116 -5.026 2.712 1.00 0.00 C ATOM 207 CD LYS A 12 -6.005 -6.271 3.596 1.00 0.00 C ATOM 208 CE LYS A 12 -6.392 -5.912 5.032 1.00 0.00 C ATOM 209 NZ LYS A 12 -6.307 -7.195 5.786 1.00 0.00 N ATOM 0 H LYS A 12 -2.855 -3.974 0.953 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.607 -3.886 0.075 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -4.693 -5.795 1.278 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.978 -4.776 2.511 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.251 -4.138 3.330 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -6.992 -5.101 2.067 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.658 -7.058 3.218 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.987 -6.660 3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -5.717 -5.164 5.448 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -7.397 -5.493 5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -6.559 -7.030 6.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.966 -7.885 5.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.337 -7.566 5.731 1.00 0.00 H new ATOM 223 N PHE A 13 -4.774 -1.553 2.082 1.00 0.00 N ATOM 224 CA PHE A 13 -5.307 -0.363 2.804 1.00 0.00 C ATOM 225 C PHE A 13 -6.064 0.554 1.840 1.00 0.00 C ATOM 226 O PHE A 13 -6.965 1.271 2.229 1.00 0.00 O ATOM 227 CB PHE A 13 -4.070 0.345 3.355 1.00 0.00 C ATOM 228 CG PHE A 13 -3.977 0.106 4.842 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.951 0.634 5.697 1.00 0.00 C ATOM 230 CD2 PHE A 13 -2.917 -0.643 5.367 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.866 0.413 7.077 1.00 0.00 C ATOM 232 CE2 PHE A 13 -2.832 -0.865 6.746 1.00 0.00 C ATOM 233 CZ PHE A 13 -3.806 -0.337 7.602 1.00 0.00 C ATOM 0 H PHE A 13 -3.762 -1.564 1.953 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.009 -0.639 3.591 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.173 -0.027 2.859 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.128 1.414 3.150 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -5.769 1.212 5.292 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.165 -1.050 4.707 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -5.618 0.821 7.737 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.015 -1.444 7.150 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.740 -0.508 8.666 1.00 0.00 H new ATOM 243 N LEU A 14 -5.705 0.539 0.585 1.00 0.00 N ATOM 244 CA LEU A 14 -6.401 1.413 -0.405 1.00 0.00 C ATOM 245 C LEU A 14 -7.711 0.766 -0.867 1.00 0.00 C ATOM 246 O LEU A 14 -8.692 1.441 -1.114 1.00 0.00 O ATOM 247 CB LEU A 14 -5.425 1.540 -1.575 1.00 0.00 C ATOM 248 CG LEU A 14 -5.235 3.017 -1.922 1.00 0.00 C ATOM 249 CD1 LEU A 14 -3.771 3.272 -2.289 1.00 0.00 C ATOM 250 CD2 LEU A 14 -6.127 3.378 -3.113 1.00 0.00 C ATOM 0 H LEU A 14 -4.959 -0.041 0.201 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.663 2.383 0.018 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.467 1.091 -1.314 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.806 0.998 -2.441 1.00 0.00 H new ATOM 0 HG LEU A 14 -5.506 3.630 -1.062 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.636 4.325 -2.536 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -3.134 3.013 -1.444 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.499 2.660 -3.149 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.993 4.431 -3.362 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.854 2.764 -3.971 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -7.170 3.196 -2.855 1.00 0.00 H new ATOM 262 N HIS A 15 -7.734 -0.532 -0.991 1.00 0.00 N ATOM 263 CA HIS A 15 -8.979 -1.217 -1.442 1.00 0.00 C ATOM 264 C HIS A 15 -10.108 -0.984 -0.444 1.00 0.00 C ATOM 265 O HIS A 15 -11.160 -0.475 -0.775 1.00 0.00 O ATOM 266 CB HIS A 15 -8.611 -2.699 -1.490 1.00 0.00 C ATOM 267 CG HIS A 15 -9.539 -3.419 -2.431 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.834 -2.984 -2.667 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.374 -4.541 -3.203 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.392 -3.834 -3.550 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.545 -4.802 -3.908 1.00 0.00 N ATOM 0 H HIS A 15 -6.944 -1.149 -0.800 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.328 -0.845 -2.405 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.579 -2.817 -1.820 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.679 -3.134 -0.493 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.472 -5.132 -3.256 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.401 -3.744 -3.923 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.719 -5.568 -4.558 1.00 0.00 H new ATOM 279 N SER A 16 -9.885 -1.362 0.772 1.00 0.00 N ATOM 280 CA SER A 16 -10.928 -1.186 1.827 1.00 0.00 C ATOM 281 C SER A 16 -11.464 0.245 1.830 1.00 0.00 C ATOM 282 O SER A 16 -12.538 0.518 2.328 1.00 0.00 O ATOM 283 CB SER A 16 -10.213 -1.495 3.140 1.00 0.00 C ATOM 284 OG SER A 16 -11.157 -1.483 4.202 1.00 0.00 O ATOM 0 H SER A 16 -9.017 -1.791 1.093 1.00 0.00 H new ATOM 0 HA SER A 16 -11.788 -1.836 1.663 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.726 -2.468 3.082 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.431 -0.758 3.324 1.00 0.00 H new ATOM 0 HG SER A 16 -10.702 -1.683 5.047 1.00 0.00 H new ATOM 290 N ALA A 17 -10.723 1.157 1.278 1.00 0.00 N ATOM 291 CA ALA A 17 -11.182 2.577 1.245 1.00 0.00 C ATOM 292 C ALA A 17 -12.199 2.777 0.121 1.00 0.00 C ATOM 293 O ALA A 17 -13.295 3.253 0.341 1.00 0.00 O ATOM 294 CB ALA A 17 -9.920 3.394 0.976 1.00 0.00 C ATOM 0 H ALA A 17 -9.815 0.985 0.845 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.671 2.875 2.173 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.174 4.453 0.937 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.199 3.223 1.775 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.486 3.090 0.024 1.00 0.00 H new ATOM 300 N LYS A 18 -11.851 2.408 -1.082 1.00 0.00 N ATOM 301 CA LYS A 18 -12.811 2.573 -2.210 1.00 0.00 C ATOM 302 C LYS A 18 -14.131 1.889 -1.862 1.00 0.00 C ATOM 303 O LYS A 18 -15.163 2.166 -2.439 1.00 0.00 O ATOM 304 CB LYS A 18 -12.143 1.893 -3.406 1.00 0.00 C ATOM 305 CG LYS A 18 -13.075 1.957 -4.617 1.00 0.00 C ATOM 306 CD LYS A 18 -13.207 0.562 -5.230 1.00 0.00 C ATOM 307 CE LYS A 18 -11.862 0.130 -5.820 1.00 0.00 C ATOM 308 NZ LYS A 18 -12.212 -0.795 -6.933 1.00 0.00 N ATOM 0 H LYS A 18 -10.949 2.002 -1.331 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.036 3.618 -2.421 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -11.197 2.384 -3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.913 0.855 -3.166 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.055 2.329 -4.317 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.682 2.655 -5.356 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.528 -0.151 -4.471 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.972 0.566 -6.007 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.296 0.988 -6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.244 -0.367 -5.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.341 -1.135 -7.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.745 -1.605 -6.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.795 -0.292 -7.632 1.00 0.00 H new ATOM 322 N LYS A 19 -14.096 1.002 -0.911 1.00 0.00 N ATOM 323 CA LYS A 19 -15.336 0.289 -0.496 1.00 0.00 C ATOM 324 C LYS A 19 -16.099 1.122 0.536 1.00 0.00 C ATOM 325 O LYS A 19 -17.314 1.138 0.562 1.00 0.00 O ATOM 326 CB LYS A 19 -14.845 -1.017 0.130 1.00 0.00 C ATOM 327 CG LYS A 19 -15.813 -2.147 -0.216 1.00 0.00 C ATOM 328 CD LYS A 19 -15.018 -3.397 -0.596 1.00 0.00 C ATOM 329 CE LYS A 19 -15.179 -3.667 -2.094 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.400 -2.589 -2.766 1.00 0.00 N ATOM 0 H LYS A 19 -13.255 0.737 -0.398 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.015 0.114 -1.331 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -13.846 -1.255 -0.237 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.770 -0.908 1.212 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.461 -2.359 0.634 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.459 -1.848 -1.042 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.965 -3.260 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.370 -4.254 -0.021 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.799 -4.653 -2.360 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.228 -3.639 -2.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.189 -2.871 -3.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.957 -1.710 -2.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.510 -2.432 -2.252 1.00 0.00 H new ATOM 344 N PHE A 20 -15.394 1.819 1.387 1.00 0.00 N ATOM 345 CA PHE A 20 -16.076 2.653 2.416 1.00 0.00 C ATOM 346 C PHE A 20 -15.218 3.874 2.749 1.00 0.00 C ATOM 347 O PHE A 20 -15.730 4.945 3.008 1.00 0.00 O ATOM 348 CB PHE A 20 -16.210 1.746 3.639 1.00 0.00 C ATOM 349 CG PHE A 20 -17.595 1.141 3.674 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.906 0.065 2.833 1.00 0.00 C ATOM 351 CD2 PHE A 20 -18.565 1.653 4.545 1.00 0.00 C ATOM 352 CE1 PHE A 20 -19.187 -0.499 2.864 1.00 0.00 C ATOM 353 CE2 PHE A 20 -19.846 1.087 4.575 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.157 0.011 3.735 1.00 0.00 C ATOM 0 H PHE A 20 -14.375 1.846 1.413 1.00 0.00 H new ATOM 0 HA PHE A 20 -17.044 3.022 2.076 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.459 0.957 3.603 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -16.029 2.317 4.549 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.158 -0.329 2.161 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -18.326 2.483 5.193 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -19.427 -1.328 2.215 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -20.594 1.481 5.247 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.145 -0.425 3.759 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.918 3.757 2.753 1.00 0.00 N TER 367 NH2 A 21