USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 194 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+ 148:sc= 0.0467 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ -108:sc= 0 (180deg=-0.0861) 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= -0.0367 X(o=-0.037,f=-0.3) 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 Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -11.016 9.247 -1.211 1.00 0.00 N ATOM 2 CA LYS A 1 -9.942 8.454 -0.547 1.00 0.00 C ATOM 3 C LYS A 1 -10.560 7.399 0.374 1.00 0.00 C ATOM 4 O LYS A 1 -11.704 7.501 0.770 1.00 0.00 O ATOM 5 CB LYS A 1 -9.142 9.472 0.267 1.00 0.00 C ATOM 6 CG LYS A 1 -7.913 9.912 -0.530 1.00 0.00 C ATOM 7 CD LYS A 1 -6.844 8.819 -0.459 1.00 0.00 C ATOM 8 CE LYS A 1 -5.668 9.307 0.389 1.00 0.00 C ATOM 9 NZ LYS A 1 -4.578 8.324 0.136 1.00 0.00 N ATOM 0 H1 LYS A 1 -10.682 10.219 -1.369 1.00 0.00 H new ATOM 0 H2 LYS A 1 -11.256 8.810 -2.124 1.00 0.00 H new ATOM 0 H3 LYS A 1 -11.860 9.265 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 1 -9.316 7.924 -1.265 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -9.764 10.335 0.502 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -8.835 9.033 1.216 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.187 10.101 -1.568 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.521 10.846 -0.129 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -7.265 7.911 -0.027 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -6.502 8.565 -1.462 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -5.366 10.314 0.103 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -5.931 9.342 1.446 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -3.735 8.591 0.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -4.892 7.375 0.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -4.344 8.318 -0.877 1.00 0.00 H new ATOM 25 N ALA A 2 -9.813 6.386 0.718 1.00 0.00 N ATOM 26 CA ALA A 2 -10.363 5.329 1.615 1.00 0.00 C ATOM 27 C ALA A 2 -11.661 4.764 1.030 1.00 0.00 C ATOM 28 O ALA A 2 -12.745 5.065 1.490 1.00 0.00 O ATOM 29 CB ALA A 2 -10.636 6.042 2.940 1.00 0.00 C ATOM 0 H ALA A 2 -8.848 6.244 0.418 1.00 0.00 H new ATOM 0 HA ALA A 2 -9.679 4.489 1.737 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -11.044 5.331 3.658 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -9.706 6.457 3.328 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -11.353 6.847 2.779 1.00 0.00 H new ATOM 35 N LYS A 3 -11.558 3.948 0.017 1.00 0.00 N ATOM 36 CA LYS A 3 -12.784 3.364 -0.600 1.00 0.00 C ATOM 37 C LYS A 3 -12.403 2.212 -1.532 1.00 0.00 C ATOM 38 O LYS A 3 -12.460 2.331 -2.740 1.00 0.00 O ATOM 39 CB LYS A 3 -13.411 4.511 -1.393 1.00 0.00 C ATOM 40 CG LYS A 3 -14.769 4.070 -1.941 1.00 0.00 C ATOM 41 CD LYS A 3 -15.167 4.975 -3.108 1.00 0.00 C ATOM 42 CE LYS A 3 -16.471 5.698 -2.767 1.00 0.00 C ATOM 43 NZ LYS A 3 -16.089 6.719 -1.753 1.00 0.00 N ATOM 0 H LYS A 3 -10.678 3.660 -0.411 1.00 0.00 H new ATOM 0 HA LYS A 3 -13.471 2.960 0.143 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.532 5.386 -0.754 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.754 4.803 -2.212 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.720 3.033 -2.272 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -15.523 4.119 -1.156 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -14.377 5.700 -3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -15.292 4.384 -4.015 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -16.908 6.163 -3.651 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -17.214 5.006 -2.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -16.451 6.434 -0.820 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -15.053 6.798 -1.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -16.496 7.639 -2.016 1.00 0.00 H new ATOM 57 N LEU A 4 -12.009 1.098 -0.979 1.00 0.00 N ATOM 58 CA LEU A 4 -11.618 -0.060 -1.832 1.00 0.00 C ATOM 59 C LEU A 4 -11.232 -1.254 -0.956 1.00 0.00 C ATOM 60 O LEU A 4 -10.174 -1.831 -1.110 1.00 0.00 O ATOM 61 CB LEU A 4 -10.405 0.427 -2.622 1.00 0.00 C ATOM 62 CG LEU A 4 -9.277 0.773 -1.649 1.00 0.00 C ATOM 63 CD1 LEU A 4 -8.126 -0.219 -1.824 1.00 0.00 C ATOM 64 CD2 LEU A 4 -8.776 2.191 -1.932 1.00 0.00 C ATOM 0 H LEU A 4 -11.941 0.939 0.026 1.00 0.00 H new ATOM 0 HA LEU A 4 -12.430 -0.387 -2.482 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -10.076 -0.344 -3.319 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -10.670 1.302 -3.216 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.651 0.716 -0.627 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -7.323 0.029 -1.130 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -8.482 -1.229 -1.621 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.751 -0.165 -2.846 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.972 2.438 -1.239 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -8.403 2.248 -2.955 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.595 2.899 -1.804 1.00 0.00 H new ATOM 76 N PHE A 5 -12.076 -1.630 -0.037 1.00 0.00 N ATOM 77 CA PHE A 5 -11.751 -2.784 0.843 1.00 0.00 C ATOM 78 C PHE A 5 -11.886 -4.096 0.069 1.00 0.00 C ATOM 79 O PHE A 5 -12.577 -5.006 0.478 1.00 0.00 O ATOM 80 CB PHE A 5 -12.760 -2.716 1.998 1.00 0.00 C ATOM 81 CG PHE A 5 -14.158 -2.444 1.481 1.00 0.00 C ATOM 82 CD1 PHE A 5 -14.931 -3.487 0.954 1.00 0.00 C ATOM 83 CD2 PHE A 5 -14.683 -1.146 1.535 1.00 0.00 C ATOM 84 CE1 PHE A 5 -16.224 -3.232 0.481 1.00 0.00 C ATOM 85 CE2 PHE A 5 -15.976 -0.891 1.061 1.00 0.00 C ATOM 86 CZ PHE A 5 -16.745 -1.934 0.533 1.00 0.00 C ATOM 0 H PHE A 5 -12.977 -1.187 0.142 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.726 -2.744 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.749 -3.655 2.551 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -12.467 -1.932 2.696 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -14.529 -4.489 0.913 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -14.090 -0.341 1.943 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -16.819 -4.037 0.076 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -16.379 0.110 1.103 1.00 0.00 H new ATOM 0 HZ PHE A 5 -17.741 -1.737 0.165 1.00 0.00 H new ATOM 96 N LYS A 6 -11.216 -4.199 -1.044 1.00 0.00 N ATOM 97 CA LYS A 6 -11.289 -5.446 -1.850 1.00 0.00 C ATOM 98 C LYS A 6 -9.883 -5.868 -2.273 1.00 0.00 C ATOM 99 O LYS A 6 -9.709 -6.732 -3.108 1.00 0.00 O ATOM 100 CB LYS A 6 -12.125 -5.076 -3.074 1.00 0.00 C ATOM 101 CG LYS A 6 -13.214 -6.128 -3.286 1.00 0.00 C ATOM 102 CD LYS A 6 -14.355 -5.884 -2.298 1.00 0.00 C ATOM 103 CE LYS A 6 -14.754 -7.206 -1.641 1.00 0.00 C ATOM 104 NZ LYS A 6 -16.006 -6.899 -0.895 1.00 0.00 N ATOM 0 H LYS A 6 -10.618 -3.469 -1.431 1.00 0.00 H new ATOM 0 HA LYS A 6 -11.725 -6.277 -1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -12.576 -4.093 -2.936 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -11.489 -5.013 -3.957 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -13.587 -6.080 -4.309 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -12.802 -7.127 -3.144 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -14.045 -5.167 -1.538 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -15.211 -5.450 -2.815 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -14.919 -7.984 -2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -13.973 -7.566 -0.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -16.344 -7.758 -0.416 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -15.817 -6.160 -0.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -16.733 -6.565 -1.559 1.00 0.00 H new ATOM 118 N LYS A 7 -8.874 -5.260 -1.706 1.00 0.00 N ATOM 119 CA LYS A 7 -7.481 -5.634 -2.091 1.00 0.00 C ATOM 120 C LYS A 7 -6.455 -4.839 -1.279 1.00 0.00 C ATOM 121 O LYS A 7 -6.684 -3.708 -0.900 1.00 0.00 O ATOM 122 CB LYS A 7 -7.373 -5.274 -3.572 1.00 0.00 C ATOM 123 CG LYS A 7 -7.640 -3.779 -3.753 1.00 0.00 C ATOM 124 CD LYS A 7 -6.764 -3.234 -4.882 1.00 0.00 C ATOM 125 CE LYS A 7 -6.506 -1.743 -4.651 1.00 0.00 C ATOM 126 NZ LYS A 7 -5.669 -1.313 -5.805 1.00 0.00 N ATOM 0 H LYS A 7 -8.952 -4.528 -1.000 1.00 0.00 H new ATOM 0 HA LYS A 7 -7.279 -6.688 -1.901 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.381 -5.525 -3.947 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -8.090 -5.855 -4.152 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -8.692 -3.613 -3.983 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.428 -3.247 -2.826 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.819 -3.776 -4.918 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.255 -3.385 -5.843 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.440 -1.183 -4.610 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -5.991 -1.573 -3.705 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.451 -0.300 -5.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.784 -1.859 -5.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -6.187 -1.480 -6.691 1.00 0.00 H new ATOM 140 N ILE A 8 -5.318 -5.428 -1.020 1.00 0.00 N ATOM 141 CA ILE A 8 -4.261 -4.724 -0.246 1.00 0.00 C ATOM 142 C ILE A 8 -2.936 -4.781 -1.018 1.00 0.00 C ATOM 143 O ILE A 8 -2.758 -4.096 -2.006 1.00 0.00 O ATOM 144 CB ILE A 8 -4.189 -5.487 1.079 1.00 0.00 C ATOM 145 CG1 ILE A 8 -5.609 -5.602 1.656 1.00 0.00 C ATOM 146 CG2 ILE A 8 -3.276 -4.732 2.052 1.00 0.00 C ATOM 147 CD1 ILE A 8 -5.563 -5.748 3.182 1.00 0.00 C ATOM 0 H ILE A 8 -5.077 -6.374 -1.315 1.00 0.00 H new ATOM 0 HA ILE A 8 -4.470 -3.667 -0.081 1.00 0.00 H new ATOM 0 HB ILE A 8 -3.780 -6.485 0.922 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -6.189 -4.719 1.387 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -6.116 -6.462 1.218 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -3.223 -5.274 2.996 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.277 -4.650 1.624 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -3.678 -3.734 2.228 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.578 -5.828 3.571 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.002 -6.645 3.445 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.076 -4.875 3.617 1.00 0.00 H new ATOM 159 N GLY A 9 -2.012 -5.594 -0.594 1.00 0.00 N ATOM 160 CA GLY A 9 -0.714 -5.696 -1.322 1.00 0.00 C ATOM 161 C GLY A 9 0.191 -4.516 -0.962 1.00 0.00 C ATOM 162 O GLY A 9 1.280 -4.378 -1.483 1.00 0.00 O ATOM 0 H GLY A 9 -2.097 -6.194 0.226 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.219 -6.633 -1.068 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.893 -5.711 -2.397 1.00 0.00 H new ATOM 166 N ILE A 10 -0.244 -3.663 -0.076 1.00 0.00 N ATOM 167 CA ILE A 10 0.601 -2.494 0.310 1.00 0.00 C ATOM 168 C ILE A 10 1.907 -2.968 0.949 1.00 0.00 C ATOM 169 O ILE A 10 2.827 -2.203 1.150 1.00 0.00 O ATOM 170 CB ILE A 10 -0.238 -1.714 1.319 1.00 0.00 C ATOM 171 CG1 ILE A 10 -1.572 -1.326 0.678 1.00 0.00 C ATOM 172 CG2 ILE A 10 0.511 -0.447 1.736 1.00 0.00 C ATOM 173 CD1 ILE A 10 -2.584 -0.983 1.772 1.00 0.00 C ATOM 0 H ILE A 10 -1.146 -3.723 0.397 1.00 0.00 H new ATOM 0 HA ILE A 10 0.875 -1.884 -0.550 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.420 -2.334 2.196 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.434 -0.472 0.015 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -1.946 -2.147 0.066 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.088 0.110 2.456 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.463 -0.720 2.190 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.693 0.174 0.859 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.534 -0.707 1.315 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.730 -1.849 2.417 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.210 -0.148 2.365 1.00 0.00 H new ATOM 185 N GLY A 11 1.993 -4.225 1.265 1.00 0.00 N ATOM 186 CA GLY A 11 3.238 -4.756 1.888 1.00 0.00 C ATOM 187 C GLY A 11 4.455 -4.222 1.141 1.00 0.00 C ATOM 188 O GLY A 11 5.141 -3.328 1.594 1.00 0.00 O ATOM 0 H GLY A 11 1.254 -4.913 1.120 1.00 0.00 H new ATOM 0 HA2 GLY A 11 3.285 -4.462 2.937 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.233 -5.846 1.862 1.00 0.00 H new ATOM 192 N LYS A 12 4.722 -4.778 0.003 1.00 0.00 N ATOM 193 CA LYS A 12 5.897 -4.334 -0.803 1.00 0.00 C ATOM 194 C LYS A 12 5.947 -2.807 -0.900 1.00 0.00 C ATOM 195 O LYS A 12 7.002 -2.224 -1.059 1.00 0.00 O ATOM 196 CB LYS A 12 5.676 -4.947 -2.185 1.00 0.00 C ATOM 197 CG LYS A 12 6.197 -6.385 -2.195 1.00 0.00 C ATOM 198 CD LYS A 12 6.836 -6.688 -3.551 1.00 0.00 C ATOM 199 CE LYS A 12 6.040 -7.790 -4.255 1.00 0.00 C ATOM 200 NZ LYS A 12 6.721 -9.061 -3.876 1.00 0.00 N ATOM 0 H LYS A 12 4.174 -5.531 -0.415 1.00 0.00 H new ATOM 0 HA LYS A 12 6.840 -4.647 -0.354 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.615 -4.932 -2.436 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.191 -4.357 -2.943 1.00 0.00 H new ATOM 0 HG2 LYS A 12 6.927 -6.524 -1.398 1.00 0.00 H new ATOM 0 HG3 LYS A 12 5.380 -7.080 -2.003 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.854 -5.788 -4.166 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.871 -7.002 -3.415 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.998 -7.790 -3.935 1.00 0.00 H new ATOM 0 HE3 LYS A 12 6.041 -7.649 -5.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 6.232 -9.863 -4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 7.709 -9.035 -4.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.698 -9.172 -2.842 1.00 0.00 H new ATOM 214 N PHE A 13 4.823 -2.151 -0.810 1.00 0.00 N ATOM 215 CA PHE A 13 4.829 -0.665 -0.905 1.00 0.00 C ATOM 216 C PHE A 13 5.821 -0.085 0.089 1.00 0.00 C ATOM 217 O PHE A 13 6.779 0.568 -0.271 1.00 0.00 O ATOM 218 CB PHE A 13 3.407 -0.233 -0.559 1.00 0.00 C ATOM 219 CG PHE A 13 3.188 1.175 -1.053 1.00 0.00 C ATOM 220 CD1 PHE A 13 3.540 1.517 -2.364 1.00 0.00 C ATOM 221 CD2 PHE A 13 2.643 2.140 -0.199 1.00 0.00 C ATOM 222 CE1 PHE A 13 3.346 2.825 -2.822 1.00 0.00 C ATOM 223 CE2 PHE A 13 2.448 3.448 -0.658 1.00 0.00 C ATOM 224 CZ PHE A 13 2.800 3.791 -1.969 1.00 0.00 C ATOM 0 H PHE A 13 3.906 -2.577 -0.676 1.00 0.00 H new ATOM 0 HA PHE A 13 5.125 -0.316 -1.894 1.00 0.00 H new ATOM 0 HB2 PHE A 13 2.686 -0.909 -1.018 1.00 0.00 H new ATOM 0 HB3 PHE A 13 3.250 -0.283 0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 13 3.961 0.771 -3.022 1.00 0.00 H new ATOM 0 HD2 PHE A 13 2.373 1.876 0.813 1.00 0.00 H new ATOM 0 HE1 PHE A 13 3.618 3.089 -3.833 1.00 0.00 H new ATOM 0 HE2 PHE A 13 2.026 4.193 -0.000 1.00 0.00 H new ATOM 0 HZ PHE A 13 2.650 4.801 -2.322 1.00 0.00 H new ATOM 234 N LEU A 14 5.598 -0.336 1.336 1.00 0.00 N ATOM 235 CA LEU A 14 6.529 0.180 2.378 1.00 0.00 C ATOM 236 C LEU A 14 7.955 -0.249 2.040 1.00 0.00 C ATOM 237 O LEU A 14 8.921 0.325 2.502 1.00 0.00 O ATOM 238 CB LEU A 14 6.062 -0.462 3.685 1.00 0.00 C ATOM 239 CG LEU A 14 4.897 0.344 4.259 1.00 0.00 C ATOM 240 CD1 LEU A 14 3.681 -0.567 4.436 1.00 0.00 C ATOM 241 CD2 LEU A 14 5.299 0.925 5.616 1.00 0.00 C ATOM 0 H LEU A 14 4.809 -0.878 1.689 1.00 0.00 H new ATOM 0 HA LEU A 14 6.525 1.268 2.447 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.753 -1.492 3.507 1.00 0.00 H new ATOM 0 HB3 LEU A 14 6.883 -0.495 4.401 1.00 0.00 H new ATOM 0 HG LEU A 14 4.646 1.155 3.575 1.00 0.00 H new ATOM 0 HD11 LEU A 14 2.851 0.009 4.845 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.393 -0.982 3.470 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.931 -1.379 5.119 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.469 1.500 6.026 1.00 0.00 H new ATOM 0 HD22 LEU A 14 5.551 0.114 6.299 1.00 0.00 H new ATOM 0 HD23 LEU A 14 6.164 1.576 5.491 1.00 0.00 H new ATOM 253 N HIS A 15 8.082 -1.253 1.225 1.00 0.00 N ATOM 254 CA HIS A 15 9.432 -1.739 0.827 1.00 0.00 C ATOM 255 C HIS A 15 10.014 -0.838 -0.251 1.00 0.00 C ATOM 256 O HIS A 15 11.153 -0.421 -0.190 1.00 0.00 O ATOM 257 CB HIS A 15 9.191 -3.138 0.268 1.00 0.00 C ATOM 258 CG HIS A 15 10.430 -3.971 0.438 1.00 0.00 C ATOM 259 ND1 HIS A 15 11.664 -3.563 -0.043 1.00 0.00 N ATOM 260 CD2 HIS A 15 10.642 -5.192 1.028 1.00 0.00 C ATOM 261 CE1 HIS A 15 12.555 -4.523 0.263 1.00 0.00 C ATOM 262 NE2 HIS A 15 11.985 -5.539 0.916 1.00 0.00 N ATOM 0 H HIS A 15 7.302 -1.764 0.812 1.00 0.00 H new ATOM 0 HA HIS A 15 10.135 -1.741 1.660 1.00 0.00 H new ATOM 0 HB2 HIS A 15 8.352 -3.607 0.783 1.00 0.00 H new ATOM 0 HB3 HIS A 15 8.923 -3.078 -0.787 1.00 0.00 H new ATOM 0 HD2 HIS A 15 9.882 -5.792 1.506 1.00 0.00 H new ATOM 0 HE1 HIS A 15 13.604 -4.478 0.011 1.00 0.00 H new ATOM 0 HE2 HIS A 15 12.437 -6.387 1.259 1.00 0.00 H new ATOM 270 N SER A 16 9.231 -0.539 -1.236 1.00 0.00 N ATOM 271 CA SER A 16 9.720 0.339 -2.337 1.00 0.00 C ATOM 272 C SER A 16 10.088 1.707 -1.777 1.00 0.00 C ATOM 273 O SER A 16 10.818 2.467 -2.382 1.00 0.00 O ATOM 274 CB SER A 16 8.553 0.446 -3.317 1.00 0.00 C ATOM 275 OG SER A 16 8.921 -0.147 -4.555 1.00 0.00 O ATOM 0 H SER A 16 8.268 -0.862 -1.333 1.00 0.00 H new ATOM 0 HA SER A 16 10.611 -0.058 -2.824 1.00 0.00 H new ATOM 0 HB2 SER A 16 7.674 -0.053 -2.909 1.00 0.00 H new ATOM 0 HB3 SER A 16 8.285 1.492 -3.467 1.00 0.00 H new ATOM 0 HG SER A 16 8.173 -0.081 -5.185 1.00 0.00 H new ATOM 281 N ALA A 17 9.603 2.011 -0.614 1.00 0.00 N ATOM 282 CA ALA A 17 9.936 3.318 0.012 1.00 0.00 C ATOM 283 C ALA A 17 11.321 3.223 0.630 1.00 0.00 C ATOM 284 O ALA A 17 12.117 4.139 0.569 1.00 0.00 O ATOM 285 CB ALA A 17 8.878 3.528 1.090 1.00 0.00 C ATOM 0 H ALA A 17 8.988 1.411 -0.065 1.00 0.00 H new ATOM 0 HA ALA A 17 9.942 4.144 -0.699 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.059 4.476 1.597 1.00 0.00 H new ATOM 0 HB2 ALA A 17 7.889 3.545 0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 17 8.929 2.714 1.813 1.00 0.00 H new ATOM 291 N LYS A 18 11.611 2.100 1.203 1.00 0.00 N ATOM 292 CA LYS A 18 12.948 1.897 1.814 1.00 0.00 C ATOM 293 C LYS A 18 13.996 1.882 0.707 1.00 0.00 C ATOM 294 O LYS A 18 15.174 2.071 0.940 1.00 0.00 O ATOM 295 CB LYS A 18 12.866 0.535 2.506 1.00 0.00 C ATOM 296 CG LYS A 18 13.908 0.459 3.624 1.00 0.00 C ATOM 297 CD LYS A 18 13.380 -0.427 4.755 1.00 0.00 C ATOM 298 CE LYS A 18 14.186 -0.168 6.030 1.00 0.00 C ATOM 299 NZ LYS A 18 13.200 -0.298 7.140 1.00 0.00 N ATOM 0 H LYS A 18 10.976 1.305 1.277 1.00 0.00 H new ATOM 0 HA LYS A 18 13.223 2.682 2.519 1.00 0.00 H new ATOM 0 HB2 LYS A 18 11.867 0.385 2.916 1.00 0.00 H new ATOM 0 HB3 LYS A 18 13.037 -0.262 1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 18 14.843 0.054 3.237 1.00 0.00 H new ATOM 0 HG3 LYS A 18 14.125 1.458 4.002 1.00 0.00 H new ATOM 0 HD2 LYS A 18 12.325 -0.218 4.931 1.00 0.00 H new ATOM 0 HD3 LYS A 18 13.455 -1.477 4.473 1.00 0.00 H new ATOM 0 HE2 LYS A 18 14.998 -0.887 6.137 1.00 0.00 H new ATOM 0 HE3 LYS A 18 14.638 0.824 6.017 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 13.677 -0.134 8.049 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 12.442 0.403 7.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 12.791 -1.254 7.131 1.00 0.00 H new ATOM 313 N LYS A 19 13.563 1.666 -0.502 1.00 0.00 N ATOM 314 CA LYS A 19 14.515 1.645 -1.648 1.00 0.00 C ATOM 315 C LYS A 19 14.735 3.059 -2.174 1.00 0.00 C ATOM 316 O LYS A 19 15.847 3.487 -2.412 1.00 0.00 O ATOM 317 CB LYS A 19 13.847 0.771 -2.709 1.00 0.00 C ATOM 318 CG LYS A 19 14.914 -0.055 -3.430 1.00 0.00 C ATOM 319 CD LYS A 19 14.602 -0.102 -4.926 1.00 0.00 C ATOM 320 CE LYS A 19 15.906 -0.022 -5.723 1.00 0.00 C ATOM 321 NZ LYS A 19 15.701 1.095 -6.686 1.00 0.00 N ATOM 0 H LYS A 19 12.587 1.502 -0.748 1.00 0.00 H new ATOM 0 HA LYS A 19 15.493 1.257 -1.364 1.00 0.00 H new ATOM 0 HB2 LYS A 19 13.113 0.112 -2.244 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.309 1.394 -3.423 1.00 0.00 H new ATOM 0 HG2 LYS A 19 15.899 0.383 -3.267 1.00 0.00 H new ATOM 0 HG3 LYS A 19 14.943 -1.065 -3.022 1.00 0.00 H new ATOM 0 HD2 LYS A 19 14.071 -1.023 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 19 13.946 0.725 -5.198 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.757 0.171 -5.070 1.00 0.00 H new ATOM 0 HE3 LYS A 19 16.109 -0.959 -6.242 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 16.554 1.211 -7.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 14.889 0.880 -7.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 15.516 1.975 -6.163 1.00 0.00 H new ATOM 335 N PHE A 20 13.675 3.781 -2.353 1.00 0.00 N ATOM 336 CA PHE A 20 13.787 5.178 -2.865 1.00 0.00 C ATOM 337 C PHE A 20 13.392 6.173 -1.770 1.00 0.00 C ATOM 338 O PHE A 20 13.229 5.806 -0.623 1.00 0.00 O ATOM 339 CB PHE A 20 12.806 5.250 -4.036 1.00 0.00 C ATOM 340 CG PHE A 20 13.195 6.383 -4.955 1.00 0.00 C ATOM 341 CD1 PHE A 20 14.526 6.531 -5.361 1.00 0.00 C ATOM 342 CD2 PHE A 20 12.223 7.288 -5.402 1.00 0.00 C ATOM 343 CE1 PHE A 20 14.887 7.583 -6.211 1.00 0.00 C ATOM 344 CE2 PHE A 20 12.583 8.339 -6.253 1.00 0.00 C ATOM 345 CZ PHE A 20 13.915 8.487 -6.657 1.00 0.00 C ATOM 0 H PHE A 20 12.723 3.466 -2.167 1.00 0.00 H new ATOM 0 HA PHE A 20 14.803 5.428 -3.170 1.00 0.00 H new ATOM 0 HB2 PHE A 20 12.808 4.307 -4.583 1.00 0.00 H new ATOM 0 HB3 PHE A 20 11.792 5.401 -3.665 1.00 0.00 H new ATOM 0 HD1 PHE A 20 15.275 5.833 -5.018 1.00 0.00 H new ATOM 0 HD2 PHE A 20 11.195 7.174 -5.090 1.00 0.00 H new ATOM 0 HE1 PHE A 20 15.915 7.697 -6.523 1.00 0.00 H new ATOM 0 HE2 PHE A 20 11.833 9.036 -6.598 1.00 0.00 H new ATOM 0 HZ PHE A 20 14.193 9.299 -7.313 1.00 0.00 H new HETATM 355 N NH2 A 21 13.225 7.430 -2.079 1.00 0.00 N TER 358 NH2 A 21