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= -0.177 K(o=-0.18,f=-0.76) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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+ -127:sc= -0.0227 (180deg=-0.343) 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 -95:sc= 1.09 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 10.899 1.093 -13.574 1.00 0.00 N ATOM 2 CA LYS A 1 10.975 0.758 -12.122 1.00 0.00 C ATOM 3 C LYS A 1 10.012 1.639 -11.321 1.00 0.00 C ATOM 4 O LYS A 1 10.346 2.735 -10.917 1.00 0.00 O ATOM 5 CB LYS A 1 12.423 1.047 -11.721 1.00 0.00 C ATOM 6 CG LYS A 1 12.992 -0.156 -10.967 1.00 0.00 C ATOM 7 CD LYS A 1 14.514 -0.188 -11.124 1.00 0.00 C ATOM 8 CE LYS A 1 14.872 -0.360 -12.602 1.00 0.00 C ATOM 9 NZ LYS A 1 16.273 -0.867 -12.602 1.00 0.00 N ATOM 0 H1 LYS A 1 11.557 0.488 -14.105 1.00 0.00 H new ATOM 0 H2 LYS A 1 9.930 0.934 -13.917 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.157 2.091 -13.714 1.00 0.00 H new ATOM 0 HA LYS A 1 10.696 -0.277 -11.925 1.00 0.00 H new ATOM 0 HB2 LYS A 1 13.023 1.251 -12.607 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.467 1.937 -11.094 1.00 0.00 H new ATOM 0 HG2 LYS A 1 12.726 -0.095 -9.912 1.00 0.00 H new ATOM 0 HG3 LYS A 1 12.557 -1.078 -11.352 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.949 0.734 -10.738 1.00 0.00 H new ATOM 0 HD3 LYS A 1 14.933 -1.007 -10.540 1.00 0.00 H new ATOM 0 HE2 LYS A 1 14.198 -1.062 -13.092 1.00 0.00 H new ATOM 0 HE3 LYS A 1 14.794 0.585 -13.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 16.590 -1.010 -13.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.893 -0.175 -12.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 16.315 -1.771 -12.089 1.00 0.00 H new ATOM 25 N LEU A 2 8.818 1.167 -11.086 1.00 0.00 N ATOM 26 CA LEU A 2 7.836 1.978 -10.311 1.00 0.00 C ATOM 27 C LEU A 2 8.341 2.190 -8.880 1.00 0.00 C ATOM 28 O LEU A 2 9.096 1.395 -8.355 1.00 0.00 O ATOM 29 CB LEU A 2 6.550 1.150 -10.309 1.00 0.00 C ATOM 30 CG LEU A 2 5.498 1.839 -11.180 1.00 0.00 C ATOM 31 CD1 LEU A 2 6.088 2.128 -12.562 1.00 0.00 C ATOM 32 CD2 LEU A 2 4.280 0.925 -11.327 1.00 0.00 C ATOM 0 H LEU A 2 8.480 0.256 -11.397 1.00 0.00 H new ATOM 0 HA LEU A 2 7.682 2.966 -10.744 1.00 0.00 H new ATOM 0 HB2 LEU A 2 6.750 0.147 -10.687 1.00 0.00 H new ATOM 0 HB3 LEU A 2 6.178 1.039 -9.290 1.00 0.00 H new ATOM 0 HG LEU A 2 5.196 2.776 -10.711 1.00 0.00 H new ATOM 0 HD11 LEU A 2 5.338 2.619 -13.182 1.00 0.00 H new ATOM 0 HD12 LEU A 2 6.956 2.779 -12.458 1.00 0.00 H new ATOM 0 HD13 LEU A 2 6.391 1.192 -13.031 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.530 1.415 -11.948 1.00 0.00 H new ATOM 0 HD22 LEU A 2 4.582 -0.012 -11.795 1.00 0.00 H new ATOM 0 HD23 LEU A 2 3.859 0.719 -10.343 1.00 0.00 H new ATOM 44 N LYS A 3 7.934 3.256 -8.246 1.00 0.00 N ATOM 45 CA LYS A 3 8.395 3.518 -6.851 1.00 0.00 C ATOM 46 C LYS A 3 7.324 3.085 -5.845 1.00 0.00 C ATOM 47 O LYS A 3 7.029 3.786 -4.898 1.00 0.00 O ATOM 48 CB LYS A 3 8.613 5.029 -6.785 1.00 0.00 C ATOM 49 CG LYS A 3 9.977 5.323 -6.156 1.00 0.00 C ATOM 50 CD LYS A 3 10.644 6.480 -6.903 1.00 0.00 C ATOM 51 CE LYS A 3 10.873 7.647 -5.940 1.00 0.00 C ATOM 52 NZ LYS A 3 11.641 8.649 -6.728 1.00 0.00 N ATOM 0 H LYS A 3 7.302 3.957 -8.633 1.00 0.00 H new ATOM 0 HA LYS A 3 9.300 2.963 -6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 3 8.562 5.458 -7.786 1.00 0.00 H new ATOM 0 HB3 LYS A 3 7.822 5.496 -6.198 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.857 5.577 -5.103 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.608 4.436 -6.200 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.593 6.153 -7.327 1.00 0.00 H new ATOM 0 HD3 LYS A 3 10.016 6.799 -7.735 1.00 0.00 H new ATOM 0 HE2 LYS A 3 9.928 8.061 -5.589 1.00 0.00 H new ATOM 0 HE3 LYS A 3 11.428 7.328 -5.058 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 11.837 9.481 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.539 8.229 -7.043 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.085 8.939 -7.557 1.00 0.00 H new ATOM 66 N LEU A 4 6.744 1.933 -6.043 1.00 0.00 N ATOM 67 CA LEU A 4 5.696 1.450 -5.098 1.00 0.00 C ATOM 68 C LEU A 4 6.229 0.268 -4.284 1.00 0.00 C ATOM 69 O LEU A 4 5.499 -0.385 -3.566 1.00 0.00 O ATOM 70 CB LEU A 4 4.538 1.004 -5.992 1.00 0.00 C ATOM 71 CG LEU A 4 3.904 2.225 -6.657 1.00 0.00 C ATOM 72 CD1 LEU A 4 3.156 1.787 -7.918 1.00 0.00 C ATOM 73 CD2 LEU A 4 2.922 2.881 -5.684 1.00 0.00 C ATOM 0 H LEU A 4 6.950 1.304 -6.819 1.00 0.00 H new ATOM 0 HA LEU A 4 5.391 2.217 -4.386 1.00 0.00 H new ATOM 0 HB2 LEU A 4 4.898 0.310 -6.751 1.00 0.00 H new ATOM 0 HB3 LEU A 4 3.793 0.472 -5.401 1.00 0.00 H new ATOM 0 HG LEU A 4 4.682 2.939 -6.926 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.703 2.657 -8.393 1.00 0.00 H new ATOM 0 HD12 LEU A 4 3.854 1.318 -8.611 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.377 1.074 -7.650 1.00 0.00 H new ATOM 0 HD21 LEU A 4 2.469 3.752 -6.157 1.00 0.00 H new ATOM 0 HD22 LEU A 4 2.143 2.167 -5.417 1.00 0.00 H new ATOM 0 HD23 LEU A 4 3.454 3.192 -4.785 1.00 0.00 H new ATOM 85 N PHE A 5 7.497 -0.015 -4.403 1.00 0.00 N ATOM 86 CA PHE A 5 8.090 -1.159 -3.652 1.00 0.00 C ATOM 87 C PHE A 5 7.656 -1.142 -2.190 1.00 0.00 C ATOM 88 O PHE A 5 7.245 -2.142 -1.636 1.00 0.00 O ATOM 89 CB PHE A 5 9.602 -0.958 -3.761 1.00 0.00 C ATOM 90 CG PHE A 5 10.143 -1.824 -4.869 1.00 0.00 C ATOM 91 CD1 PHE A 5 9.734 -1.607 -6.189 1.00 0.00 C ATOM 92 CD2 PHE A 5 11.054 -2.846 -4.576 1.00 0.00 C ATOM 93 CE1 PHE A 5 10.236 -2.413 -7.219 1.00 0.00 C ATOM 94 CE2 PHE A 5 11.556 -3.651 -5.604 1.00 0.00 C ATOM 95 CZ PHE A 5 11.148 -3.434 -6.926 1.00 0.00 C ATOM 0 H PHE A 5 8.152 0.500 -4.991 1.00 0.00 H new ATOM 0 HA PHE A 5 7.767 -2.118 -4.057 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.827 0.090 -3.960 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.083 -1.214 -2.817 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.031 -0.818 -6.414 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.369 -3.013 -3.557 1.00 0.00 H new ATOM 0 HE1 PHE A 5 9.920 -2.247 -8.238 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.258 -4.440 -5.378 1.00 0.00 H new ATOM 0 HZ PHE A 5 11.537 -4.054 -7.720 1.00 0.00 H new ATOM 105 N LYS A 6 7.761 -0.016 -1.565 1.00 0.00 N ATOM 106 CA LYS A 6 7.375 0.083 -0.128 1.00 0.00 C ATOM 107 C LYS A 6 5.866 0.311 0.019 1.00 0.00 C ATOM 108 O LYS A 6 5.311 0.163 1.090 1.00 0.00 O ATOM 109 CB LYS A 6 8.158 1.284 0.404 1.00 0.00 C ATOM 110 CG LYS A 6 9.618 1.170 -0.039 1.00 0.00 C ATOM 111 CD LYS A 6 10.539 1.545 1.123 1.00 0.00 C ATOM 112 CE LYS A 6 11.687 0.537 1.211 1.00 0.00 C ATOM 113 NZ LYS A 6 11.070 -0.702 1.758 1.00 0.00 N ATOM 0 H LYS A 6 8.099 0.851 -1.983 1.00 0.00 H new ATOM 0 HA LYS A 6 7.600 -0.832 0.420 1.00 0.00 H new ATOM 0 HB2 LYS A 6 7.723 2.211 0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 6 8.097 1.320 1.492 1.00 0.00 H new ATOM 0 HG2 LYS A 6 9.830 0.153 -0.370 1.00 0.00 H new ATOM 0 HG3 LYS A 6 9.803 1.827 -0.889 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.934 2.550 0.978 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.978 1.555 2.057 1.00 0.00 H new ATOM 0 HE2 LYS A 6 12.131 0.358 0.232 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.483 0.901 1.860 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 11.607 -1.019 2.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 10.086 -0.507 2.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.085 -1.447 1.032 1.00 0.00 H new ATOM 127 N LYS A 7 5.196 0.674 -1.040 1.00 0.00 N ATOM 128 CA LYS A 7 3.727 0.912 -0.944 1.00 0.00 C ATOM 129 C LYS A 7 2.953 -0.401 -1.109 1.00 0.00 C ATOM 130 O LYS A 7 1.740 -0.411 -1.176 1.00 0.00 O ATOM 131 CB LYS A 7 3.409 1.873 -2.090 1.00 0.00 C ATOM 132 CG LYS A 7 1.932 2.263 -2.031 1.00 0.00 C ATOM 133 CD LYS A 7 1.789 3.768 -2.264 1.00 0.00 C ATOM 134 CE LYS A 7 0.859 4.364 -1.201 1.00 0.00 C ATOM 135 NZ LYS A 7 -0.343 4.842 -1.944 1.00 0.00 N ATOM 0 H LYS A 7 5.600 0.816 -1.966 1.00 0.00 H new ATOM 0 HA LYS A 7 3.441 1.320 0.025 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.035 2.763 -2.017 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.634 1.402 -3.047 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.370 1.713 -2.786 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.513 1.993 -1.062 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.766 4.248 -2.218 1.00 0.00 H new ATOM 0 HD3 LYS A 7 1.388 3.956 -3.260 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.587 3.618 -0.454 1.00 0.00 H new ATOM 0 HE3 LYS A 7 1.344 5.184 -0.671 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.020 5.261 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.057 5.558 -2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -0.790 4.040 -2.433 1.00 0.00 H new ATOM 149 N ILE A 8 3.641 -1.508 -1.174 1.00 0.00 N ATOM 150 CA ILE A 8 2.940 -2.815 -1.332 1.00 0.00 C ATOM 151 C ILE A 8 2.327 -3.254 0.000 1.00 0.00 C ATOM 152 O ILE A 8 1.169 -3.617 0.074 1.00 0.00 O ATOM 153 CB ILE A 8 4.030 -3.794 -1.765 1.00 0.00 C ATOM 154 CG1 ILE A 8 4.598 -3.353 -3.118 1.00 0.00 C ATOM 155 CG2 ILE A 8 3.442 -5.204 -1.883 1.00 0.00 C ATOM 156 CD1 ILE A 8 3.627 -3.733 -4.240 1.00 0.00 C ATOM 0 H ILE A 8 4.658 -1.564 -1.125 1.00 0.00 H new ATOM 0 HA ILE A 8 2.125 -2.762 -2.053 1.00 0.00 H new ATOM 0 HB ILE A 8 4.828 -3.803 -1.022 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.764 -2.276 -3.119 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.566 -3.825 -3.287 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.223 -5.899 -2.192 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.042 -5.513 -0.917 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.642 -5.204 -2.624 1.00 0.00 H new ATOM 0 HD11 ILE A 8 4.037 -3.416 -5.199 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.483 -4.813 -4.246 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.669 -3.240 -4.075 1.00 0.00 H new ATOM 168 N GLY A 9 3.095 -3.225 1.052 1.00 0.00 N ATOM 169 CA GLY A 9 2.561 -3.643 2.380 1.00 0.00 C ATOM 170 C GLY A 9 1.301 -2.838 2.705 1.00 0.00 C ATOM 171 O GLY A 9 0.448 -3.279 3.448 1.00 0.00 O ATOM 0 H GLY A 9 4.071 -2.930 1.051 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.331 -4.709 2.372 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.314 -3.485 3.152 1.00 0.00 H new ATOM 175 N ILE A 10 1.178 -1.660 2.158 1.00 0.00 N ATOM 176 CA ILE A 10 -0.029 -0.831 2.442 1.00 0.00 C ATOM 177 C ILE A 10 -0.931 -0.768 1.208 1.00 0.00 C ATOM 178 O ILE A 10 -1.409 0.283 0.829 1.00 0.00 O ATOM 179 CB ILE A 10 0.513 0.556 2.783 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.504 0.442 3.945 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.644 1.472 3.187 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.894 0.110 3.400 1.00 0.00 C ATOM 0 H ILE A 10 1.859 -1.236 1.528 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.631 -1.243 3.252 1.00 0.00 H new ATOM 0 HB ILE A 10 1.018 0.974 1.912 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.535 1.377 4.504 1.00 0.00 H new ATOM 0 HG13 ILE A 10 1.179 -0.333 4.639 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.257 2.461 3.430 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.350 1.552 2.361 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.150 1.056 4.058 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.599 0.029 4.227 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.857 -0.836 2.861 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.218 0.901 2.723 1.00 0.00 H new ATOM 194 N GLY A 11 -1.170 -1.886 0.578 1.00 0.00 N ATOM 195 CA GLY A 11 -2.041 -1.889 -0.631 1.00 0.00 C ATOM 196 C GLY A 11 -3.484 -2.200 -0.228 1.00 0.00 C ATOM 197 O GLY A 11 -4.411 -1.545 -0.658 1.00 0.00 O ATOM 0 H GLY A 11 -0.800 -2.797 0.848 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.993 -0.920 -1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.685 -2.631 -1.345 1.00 0.00 H new ATOM 201 N LYS A 12 -3.682 -3.193 0.595 1.00 0.00 N ATOM 202 CA LYS A 12 -5.069 -3.538 1.022 1.00 0.00 C ATOM 203 C LYS A 12 -5.750 -2.309 1.630 1.00 0.00 C ATOM 204 O LYS A 12 -6.954 -2.158 1.569 1.00 0.00 O ATOM 205 CB LYS A 12 -4.901 -4.635 2.073 1.00 0.00 C ATOM 206 CG LYS A 12 -5.520 -5.937 1.559 1.00 0.00 C ATOM 207 CD LYS A 12 -6.435 -6.524 2.635 1.00 0.00 C ATOM 208 CE LYS A 12 -7.507 -5.496 3.006 1.00 0.00 C ATOM 209 NZ LYS A 12 -7.567 -5.509 4.495 1.00 0.00 N ATOM 0 H LYS A 12 -2.946 -3.779 0.990 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.690 -3.868 0.189 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.844 -4.785 2.291 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -5.380 -4.336 3.005 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -6.087 -5.748 0.647 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.736 -6.650 1.305 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -6.903 -7.439 2.271 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.853 -6.793 3.516 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -7.248 -4.506 2.632 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -8.471 -5.759 2.571 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.282 -4.827 4.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.823 -6.462 4.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -6.638 -5.247 4.882 1.00 0.00 H new ATOM 223 N PHE A 13 -4.982 -1.428 2.212 1.00 0.00 N ATOM 224 CA PHE A 13 -5.573 -0.201 2.821 1.00 0.00 C ATOM 225 C PHE A 13 -6.311 0.611 1.755 1.00 0.00 C ATOM 226 O PHE A 13 -7.246 1.332 2.041 1.00 0.00 O ATOM 227 CB PHE A 13 -4.377 0.584 3.352 1.00 0.00 C ATOM 228 CG PHE A 13 -4.580 0.890 4.817 1.00 0.00 C ATOM 229 CD1 PHE A 13 -4.598 -0.150 5.754 1.00 0.00 C ATOM 230 CD2 PHE A 13 -4.751 2.214 5.237 1.00 0.00 C ATOM 231 CE1 PHE A 13 -4.787 0.135 7.112 1.00 0.00 C ATOM 232 CE2 PHE A 13 -4.939 2.499 6.595 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.957 1.460 7.533 1.00 0.00 C ATOM 0 H PHE A 13 -3.968 -1.505 2.292 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.295 -0.432 3.604 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.462 0.009 3.214 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.259 1.510 2.790 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.466 -1.172 5.430 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.738 3.016 4.514 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.802 -0.667 7.835 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.070 3.521 6.919 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.102 1.680 8.580 1.00 0.00 H new ATOM 243 N LEU A 14 -5.892 0.500 0.526 1.00 0.00 N ATOM 244 CA LEU A 14 -6.561 1.264 -0.565 1.00 0.00 C ATOM 245 C LEU A 14 -7.916 0.634 -0.897 1.00 0.00 C ATOM 246 O LEU A 14 -8.947 1.271 -0.810 1.00 0.00 O ATOM 247 CB LEU A 14 -5.614 1.161 -1.762 1.00 0.00 C ATOM 248 CG LEU A 14 -4.374 2.026 -1.522 1.00 0.00 C ATOM 249 CD1 LEU A 14 -4.803 3.424 -1.074 1.00 0.00 C ATOM 250 CD2 LEU A 14 -3.505 1.386 -0.436 1.00 0.00 C ATOM 0 H LEU A 14 -5.113 -0.088 0.228 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.752 2.300 -0.286 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.320 0.123 -1.915 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.124 1.485 -2.669 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.802 2.101 -2.447 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.919 4.039 -0.904 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.419 3.881 -1.848 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.377 3.350 -0.150 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.622 2.003 -0.266 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.077 1.308 0.489 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.196 0.391 -0.757 1.00 0.00 H new ATOM 262 N HIS A 15 -7.923 -0.616 -1.273 1.00 0.00 N ATOM 263 CA HIS A 15 -9.212 -1.285 -1.604 1.00 0.00 C ATOM 264 C HIS A 15 -10.219 -1.050 -0.487 1.00 0.00 C ATOM 265 O HIS A 15 -11.245 -0.421 -0.668 1.00 0.00 O ATOM 266 CB HIS A 15 -8.869 -2.770 -1.706 1.00 0.00 C ATOM 267 CG HIS A 15 -9.986 -3.498 -2.404 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.937 -2.837 -3.168 1.00 0.00 N ATOM 269 CD2 HIS A 15 -10.319 -4.828 -2.461 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.787 -3.763 -3.645 1.00 0.00 C ATOM 271 NE2 HIS A 15 -11.457 -4.994 -3.245 1.00 0.00 N ATOM 0 H HIS A 15 -7.093 -1.202 -1.365 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.655 -0.904 -2.524 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.936 -2.902 -2.255 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.715 -3.187 -0.711 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -9.780 -5.625 -1.972 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.635 -3.539 -4.276 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.936 -5.867 -3.466 1.00 0.00 H new ATOM 279 N SER A 16 -9.922 -1.551 0.667 1.00 0.00 N ATOM 280 CA SER A 16 -10.844 -1.369 1.824 1.00 0.00 C ATOM 281 C SER A 16 -11.271 0.094 1.920 1.00 0.00 C ATOM 282 O SER A 16 -12.312 0.420 2.454 1.00 0.00 O ATOM 283 CB SER A 16 -10.037 -1.785 3.053 1.00 0.00 C ATOM 284 OG SER A 16 -8.753 -1.178 3.005 1.00 0.00 O ATOM 0 H SER A 16 -9.076 -2.084 0.868 1.00 0.00 H new ATOM 0 HA SER A 16 -11.754 -1.961 1.728 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.559 -1.486 3.962 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.937 -2.870 3.085 1.00 0.00 H new ATOM 0 HG SER A 16 -8.112 -1.801 2.603 1.00 0.00 H new ATOM 290 N ALA A 17 -10.475 0.972 1.388 1.00 0.00 N ATOM 291 CA ALA A 17 -10.824 2.420 1.422 1.00 0.00 C ATOM 292 C ALA A 17 -11.660 2.772 0.188 1.00 0.00 C ATOM 293 O ALA A 17 -12.427 3.715 0.192 1.00 0.00 O ATOM 294 CB ALA A 17 -9.485 3.157 1.392 1.00 0.00 C ATOM 0 H ALA A 17 -9.592 0.751 0.928 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.409 2.690 2.301 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.661 4.232 1.415 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.891 2.868 2.259 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.947 2.897 0.481 1.00 0.00 H new ATOM 300 N LYS A 18 -11.521 2.011 -0.864 1.00 0.00 N ATOM 301 CA LYS A 18 -12.311 2.288 -2.098 1.00 0.00 C ATOM 302 C LYS A 18 -13.738 1.761 -1.927 1.00 0.00 C ATOM 303 O LYS A 18 -14.587 1.942 -2.777 1.00 0.00 O ATOM 304 CB LYS A 18 -11.584 1.534 -3.213 1.00 0.00 C ATOM 305 CG LYS A 18 -12.138 1.968 -4.572 1.00 0.00 C ATOM 306 CD LYS A 18 -11.429 1.191 -5.686 1.00 0.00 C ATOM 307 CE LYS A 18 -12.187 -0.109 -5.967 1.00 0.00 C ATOM 308 NZ LYS A 18 -11.715 -0.551 -7.310 1.00 0.00 N ATOM 0 H LYS A 18 -10.894 1.209 -0.922 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.387 3.353 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.514 1.735 -3.164 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.712 0.459 -3.083 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.212 1.786 -4.614 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.991 3.039 -4.711 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.378 1.797 -6.591 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.403 0.970 -5.393 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.975 -0.861 -5.207 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -13.265 0.054 -5.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.192 -1.438 -7.571 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.937 0.181 -8.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.687 -0.705 -7.283 1.00 0.00 H new ATOM 322 N LYS A 19 -14.004 1.112 -0.828 1.00 0.00 N ATOM 323 CA LYS A 19 -15.373 0.572 -0.586 1.00 0.00 C ATOM 324 C LYS A 19 -16.042 1.339 0.556 1.00 0.00 C ATOM 325 O LYS A 19 -17.223 1.619 0.522 1.00 0.00 O ATOM 326 CB LYS A 19 -15.161 -0.889 -0.192 1.00 0.00 C ATOM 327 CG LYS A 19 -14.237 -1.562 -1.208 1.00 0.00 C ATOM 328 CD LYS A 19 -14.982 -1.748 -2.530 1.00 0.00 C ATOM 329 CE LYS A 19 -15.203 -3.241 -2.783 1.00 0.00 C ATOM 330 NZ LYS A 19 -15.398 -3.364 -4.256 1.00 0.00 N ATOM 0 H LYS A 19 -13.330 0.931 -0.084 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.016 0.668 -1.461 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.726 -0.948 0.806 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -16.118 -1.409 -0.154 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.346 -0.954 -1.363 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.903 -2.527 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -15.939 -1.228 -2.497 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.409 -1.310 -3.348 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -14.347 -3.828 -2.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -16.073 -3.608 -2.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -15.555 -4.362 -4.503 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.224 -2.801 -4.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.551 -3.015 -4.749 1.00 0.00 H new ATOM 344 N PHE A 20 -15.290 1.684 1.566 1.00 0.00 N ATOM 345 CA PHE A 20 -15.872 2.434 2.712 1.00 0.00 C ATOM 346 C PHE A 20 -14.956 3.604 3.074 1.00 0.00 C ATOM 347 O PHE A 20 -15.239 4.364 3.977 1.00 0.00 O ATOM 348 CB PHE A 20 -15.932 1.423 3.859 1.00 0.00 C ATOM 349 CG PHE A 20 -17.363 1.267 4.320 1.00 0.00 C ATOM 350 CD1 PHE A 20 -18.389 1.126 3.380 1.00 0.00 C ATOM 351 CD2 PHE A 20 -17.661 1.264 5.688 1.00 0.00 C ATOM 352 CE1 PHE A 20 -19.715 0.983 3.806 1.00 0.00 C ATOM 353 CE2 PHE A 20 -18.987 1.121 6.115 1.00 0.00 C ATOM 354 CZ PHE A 20 -20.014 0.981 5.174 1.00 0.00 C ATOM 0 H PHE A 20 -14.294 1.477 1.645 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.855 2.847 2.488 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -15.538 0.461 3.531 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.307 1.758 4.686 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -18.158 1.127 2.325 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -16.868 1.372 6.414 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -20.507 0.874 3.080 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -19.217 1.119 7.170 1.00 0.00 H new ATOM 0 HZ PHE A 20 -21.037 0.871 5.503 1.00 0.00 H new HETATM 364 N NH2 A 21 -13.854 3.773 2.396 1.00 0.00 N TER 367 NH2 A 21