USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=5 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 Set 1.1: A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-0.85) USER MOD Single : A 1 LYS N :NH3+ 179:sc= 0 (180deg=-0.000879) USER MOD Single : A 1 LYS NZ :NH3+ 156:sc= -0.676 (180deg=-1.67) USER MOD Single : A 3 LYS NZ :NH3+ -136:sc= 0 (180deg=-0.137) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 140:sc= 0.904 (180deg=-2.48!) 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 0.121 -2.176 17.211 1.00 0.00 N ATOM 2 CA LYS A 1 0.515 -1.679 15.860 1.00 0.00 C ATOM 3 C LYS A 1 -0.494 -2.148 14.807 1.00 0.00 C ATOM 4 O LYS A 1 -0.127 -2.610 13.745 1.00 0.00 O ATOM 5 CB LYS A 1 1.891 -2.293 15.598 1.00 0.00 C ATOM 6 CG LYS A 1 2.355 -1.931 14.185 1.00 0.00 C ATOM 7 CD LYS A 1 3.808 -1.453 14.231 1.00 0.00 C ATOM 8 CE LYS A 1 3.841 0.065 14.428 1.00 0.00 C ATOM 9 NZ LYS A 1 3.656 0.266 15.892 1.00 0.00 N ATOM 0 H1 LYS A 1 0.822 -1.865 17.913 1.00 0.00 H new ATOM 0 H2 LYS A 1 -0.813 -1.794 17.462 1.00 0.00 H new ATOM 0 H3 LYS A 1 0.079 -3.215 17.200 1.00 0.00 H new ATOM 0 HA LYS A 1 0.539 -0.590 15.811 1.00 0.00 H new ATOM 0 HB2 LYS A 1 2.609 -1.928 16.332 1.00 0.00 H new ATOM 0 HB3 LYS A 1 1.844 -3.376 15.710 1.00 0.00 H new ATOM 0 HG2 LYS A 1 2.267 -2.797 13.529 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.717 -1.150 13.770 1.00 0.00 H new ATOM 0 HD2 LYS A 1 4.339 -1.947 15.044 1.00 0.00 H new ATOM 0 HD3 LYS A 1 4.320 -1.722 13.307 1.00 0.00 H new ATOM 0 HE2 LYS A 1 4.787 0.487 14.088 1.00 0.00 H new ATOM 0 HE3 LYS A 1 3.050 0.554 13.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 4.058 1.184 16.170 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 2.641 0.249 16.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 4.140 -0.495 16.411 1.00 0.00 H new ATOM 25 N ALA A 2 -1.762 -2.031 15.094 1.00 0.00 N ATOM 26 CA ALA A 2 -2.795 -2.467 14.109 1.00 0.00 C ATOM 27 C ALA A 2 -2.615 -3.949 13.766 1.00 0.00 C ATOM 28 O ALA A 2 -1.831 -4.648 14.377 1.00 0.00 O ATOM 29 CB ALA A 2 -2.556 -1.599 12.873 1.00 0.00 C ATOM 0 H ALA A 2 -2.128 -1.653 15.968 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.807 -2.354 14.499 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -3.279 -1.860 12.100 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -2.672 -0.548 13.138 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.547 -1.769 12.498 1.00 0.00 H new ATOM 35 N LYS A 3 -3.334 -4.430 12.788 1.00 0.00 N ATOM 36 CA LYS A 3 -3.208 -5.864 12.401 1.00 0.00 C ATOM 37 C LYS A 3 -3.058 -5.984 10.882 1.00 0.00 C ATOM 38 O LYS A 3 -3.964 -6.393 10.185 1.00 0.00 O ATOM 39 CB LYS A 3 -4.508 -6.518 12.872 1.00 0.00 C ATOM 40 CG LYS A 3 -4.646 -6.340 14.385 1.00 0.00 C ATOM 41 CD LYS A 3 -6.063 -6.719 14.821 1.00 0.00 C ATOM 42 CE LYS A 3 -6.248 -6.388 16.304 1.00 0.00 C ATOM 43 NZ LYS A 3 -5.557 -7.487 17.034 1.00 0.00 N ATOM 0 H LYS A 3 -4.004 -3.891 12.240 1.00 0.00 H new ATOM 0 HA LYS A 3 -2.334 -6.341 12.845 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -5.360 -6.068 12.362 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -4.508 -7.578 12.618 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.917 -6.963 14.902 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -4.434 -5.307 14.660 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -6.796 -6.178 14.223 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -6.235 -7.782 14.651 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -5.815 -5.418 16.549 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -7.304 -6.341 16.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.151 -7.804 17.827 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.390 -8.283 16.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.647 -7.142 17.400 1.00 0.00 H new ATOM 57 N LEU A 4 -1.912 -5.628 10.368 1.00 0.00 N ATOM 58 CA LEU A 4 -1.689 -5.715 8.898 1.00 0.00 C ATOM 59 C LEU A 4 -0.278 -6.238 8.616 1.00 0.00 C ATOM 60 O LEU A 4 0.453 -5.684 7.819 1.00 0.00 O ATOM 61 CB LEU A 4 -1.842 -4.281 8.391 1.00 0.00 C ATOM 62 CG LEU A 4 -3.265 -3.793 8.666 1.00 0.00 C ATOM 63 CD1 LEU A 4 -3.225 -2.604 9.629 1.00 0.00 C ATOM 64 CD2 LEU A 4 -3.918 -3.364 7.350 1.00 0.00 C ATOM 0 H LEU A 4 -1.118 -5.280 10.906 1.00 0.00 H new ATOM 0 HA LEU A 4 -2.386 -6.395 8.409 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -1.121 -3.630 8.885 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -1.631 -4.237 7.323 1.00 0.00 H new ATOM 0 HG LEU A 4 -3.844 -4.600 9.115 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.240 -2.259 9.823 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.761 -2.910 10.566 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.645 -1.795 9.184 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -4.933 -3.016 7.544 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -3.337 -2.558 6.901 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -3.950 -4.212 6.666 1.00 0.00 H new ATOM 76 N PHE A 5 0.111 -7.298 9.270 1.00 0.00 N ATOM 77 CA PHE A 5 1.472 -7.857 9.054 1.00 0.00 C ATOM 78 C PHE A 5 1.490 -8.790 7.834 1.00 0.00 C ATOM 79 O PHE A 5 2.239 -9.747 7.788 1.00 0.00 O ATOM 80 CB PHE A 5 1.757 -8.639 10.335 1.00 0.00 C ATOM 81 CG PHE A 5 2.122 -7.686 11.450 1.00 0.00 C ATOM 82 CD1 PHE A 5 2.984 -6.609 11.203 1.00 0.00 C ATOM 83 CD2 PHE A 5 1.598 -7.880 12.735 1.00 0.00 C ATOM 84 CE1 PHE A 5 3.321 -5.729 12.239 1.00 0.00 C ATOM 85 CE2 PHE A 5 1.935 -7.000 13.770 1.00 0.00 C ATOM 86 CZ PHE A 5 2.796 -5.925 13.522 1.00 0.00 C ATOM 0 H PHE A 5 -0.460 -7.802 9.948 1.00 0.00 H new ATOM 0 HA PHE A 5 2.216 -7.085 8.857 1.00 0.00 H new ATOM 0 HB2 PHE A 5 0.881 -9.224 10.617 1.00 0.00 H new ATOM 0 HB3 PHE A 5 2.571 -9.345 10.167 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.389 -6.458 10.213 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.933 -8.709 12.927 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.986 -4.899 12.048 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.531 -7.151 14.760 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.056 -5.246 14.321 1.00 0.00 H new ATOM 96 N LYS A 6 0.679 -8.520 6.846 1.00 0.00 N ATOM 97 CA LYS A 6 0.660 -9.393 5.634 1.00 0.00 C ATOM 98 C LYS A 6 0.382 -8.553 4.384 1.00 0.00 C ATOM 99 O LYS A 6 -0.478 -8.874 3.588 1.00 0.00 O ATOM 100 CB LYS A 6 -0.481 -10.384 5.874 1.00 0.00 C ATOM 101 CG LYS A 6 -0.251 -11.643 5.035 1.00 0.00 C ATOM 102 CD LYS A 6 0.360 -12.734 5.915 1.00 0.00 C ATOM 103 CE LYS A 6 -0.549 -13.965 5.908 1.00 0.00 C ATOM 104 NZ LYS A 6 -0.004 -14.856 6.973 1.00 0.00 N ATOM 0 H LYS A 6 0.029 -7.734 6.825 1.00 0.00 H new ATOM 0 HA LYS A 6 1.613 -9.899 5.476 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -0.534 -10.644 6.931 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -1.435 -9.927 5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.194 -11.988 4.611 1.00 0.00 H new ATOM 0 HG3 LYS A 6 0.412 -11.420 4.199 1.00 0.00 H new ATOM 0 HD2 LYS A 6 1.352 -12.999 5.548 1.00 0.00 H new ATOM 0 HD3 LYS A 6 0.485 -12.367 6.934 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -1.584 -13.692 6.114 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -0.537 -14.459 4.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -0.577 -15.722 7.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 0.980 -15.105 6.747 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -0.035 -14.362 7.888 1.00 0.00 H new ATOM 118 N LYS A 7 1.101 -7.478 4.207 1.00 0.00 N ATOM 119 CA LYS A 7 0.872 -6.621 3.008 1.00 0.00 C ATOM 120 C LYS A 7 2.143 -5.838 2.660 1.00 0.00 C ATOM 121 O LYS A 7 2.667 -5.097 3.468 1.00 0.00 O ATOM 122 CB LYS A 7 -0.253 -5.668 3.418 1.00 0.00 C ATOM 123 CG LYS A 7 0.221 -4.784 4.574 1.00 0.00 C ATOM 124 CD LYS A 7 0.523 -3.379 4.052 1.00 0.00 C ATOM 125 CE LYS A 7 1.279 -2.588 5.124 1.00 0.00 C ATOM 126 NZ LYS A 7 2.611 -3.248 5.228 1.00 0.00 N ATOM 0 H LYS A 7 1.835 -7.157 4.838 1.00 0.00 H new ATOM 0 HA LYS A 7 0.613 -7.205 2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.547 -5.049 2.570 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.134 -6.236 3.718 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.545 -4.739 5.349 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.113 -5.213 5.032 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.118 -3.438 3.141 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -0.405 -2.868 3.794 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.380 -1.540 4.843 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.751 -2.613 6.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.349 -2.524 5.339 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.621 -3.882 6.053 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.793 -3.800 4.365 1.00 0.00 H new ATOM 140 N ILE A 8 2.642 -5.997 1.464 1.00 0.00 N ATOM 141 CA ILE A 8 3.877 -5.261 1.068 1.00 0.00 C ATOM 142 C ILE A 8 3.641 -4.497 -0.236 1.00 0.00 C ATOM 143 O ILE A 8 3.828 -3.299 -0.307 1.00 0.00 O ATOM 144 CB ILE A 8 4.939 -6.342 0.866 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.859 -7.358 2.013 1.00 0.00 C ATOM 146 CG2 ILE A 8 6.326 -5.691 0.849 1.00 0.00 C ATOM 147 CD1 ILE A 8 6.137 -8.199 2.054 1.00 0.00 C ATOM 0 H ILE A 8 2.249 -6.604 0.745 1.00 0.00 H new ATOM 0 HA ILE A 8 4.177 -4.529 1.818 1.00 0.00 H new ATOM 0 HB ILE A 8 4.766 -6.854 -0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 8 4.725 -6.839 2.962 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.992 -8.005 1.878 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.086 -6.459 0.705 1.00 0.00 H new ATOM 0 HG22 ILE A 8 6.379 -4.970 0.033 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.500 -5.181 1.796 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.073 -8.918 2.871 1.00 0.00 H new ATOM 0 HD12 ILE A 8 6.253 -8.731 1.110 1.00 0.00 H new ATOM 0 HD13 ILE A 8 6.997 -7.547 2.211 1.00 0.00 H new ATOM 159 N GLY A 9 3.231 -5.180 -1.270 1.00 0.00 N ATOM 160 CA GLY A 9 2.982 -4.489 -2.567 1.00 0.00 C ATOM 161 C GLY A 9 1.483 -4.490 -2.871 1.00 0.00 C ATOM 162 O GLY A 9 1.037 -3.910 -3.841 1.00 0.00 O ATOM 0 H GLY A 9 3.058 -6.185 -1.273 1.00 0.00 H new ATOM 0 HA2 GLY A 9 3.353 -3.465 -2.522 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.526 -4.990 -3.368 1.00 0.00 H new ATOM 166 N ILE A 10 0.703 -5.135 -2.049 1.00 0.00 N ATOM 167 CA ILE A 10 -0.769 -5.173 -2.291 1.00 0.00 C ATOM 168 C ILE A 10 -1.486 -4.250 -1.304 1.00 0.00 C ATOM 169 O ILE A 10 -2.681 -4.041 -1.387 1.00 0.00 O ATOM 170 CB ILE A 10 -1.182 -6.629 -2.056 1.00 0.00 C ATOM 171 CG1 ILE A 10 -0.123 -7.573 -2.637 1.00 0.00 C ATOM 172 CG2 ILE A 10 -2.524 -6.896 -2.739 1.00 0.00 C ATOM 173 CD1 ILE A 10 -0.464 -9.017 -2.262 1.00 0.00 C ATOM 0 H ILE A 10 1.020 -5.638 -1.220 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.028 -4.837 -3.295 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.273 -6.804 -0.984 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -0.082 -7.468 -3.721 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.863 -7.310 -2.254 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -2.818 -7.932 -2.572 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.282 -6.232 -2.323 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.430 -6.714 -3.810 1.00 0.00 H new ATOM 0 HD11 ILE A 10 0.289 -9.688 -2.675 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.482 -9.116 -1.177 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -1.442 -9.277 -2.667 1.00 0.00 H new ATOM 185 N GLY A 11 -0.764 -3.703 -0.367 1.00 0.00 N ATOM 186 CA GLY A 11 -1.395 -2.796 0.634 1.00 0.00 C ATOM 187 C GLY A 11 -2.096 -1.643 -0.079 1.00 0.00 C ATOM 188 O GLY A 11 -2.993 -1.021 0.455 1.00 0.00 O ATOM 0 H GLY A 11 0.239 -3.845 -0.250 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.112 -3.351 1.239 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.637 -2.407 1.314 1.00 0.00 H new ATOM 192 N LYS A 12 -1.696 -1.357 -1.280 1.00 0.00 N ATOM 193 CA LYS A 12 -2.338 -0.245 -2.038 1.00 0.00 C ATOM 194 C LYS A 12 -3.804 -0.581 -2.317 1.00 0.00 C ATOM 195 O LYS A 12 -4.659 0.282 -2.331 1.00 0.00 O ATOM 196 CB LYS A 12 -1.551 -0.148 -3.345 1.00 0.00 C ATOM 197 CG LYS A 12 -1.349 1.323 -3.710 1.00 0.00 C ATOM 198 CD LYS A 12 0.136 1.675 -3.609 1.00 0.00 C ATOM 199 CE LYS A 12 0.380 2.503 -2.343 1.00 0.00 C ATOM 200 NZ LYS A 12 0.791 1.519 -1.298 1.00 0.00 N ATOM 0 H LYS A 12 -0.950 -1.845 -1.775 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.324 0.695 -1.487 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.586 -0.643 -3.238 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.086 -0.662 -4.143 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.710 1.511 -4.721 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.930 1.958 -3.041 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.735 0.765 -3.582 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.448 2.237 -4.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 1.157 3.250 -2.506 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.521 3.039 -2.045 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.974 2.018 -0.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.030 0.824 -1.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.656 1.028 -1.604 1.00 0.00 H new ATOM 214 N PHE A 13 -4.099 -1.834 -2.530 1.00 0.00 N ATOM 215 CA PHE A 13 -5.508 -2.237 -2.800 1.00 0.00 C ATOM 216 C PHE A 13 -6.415 -1.751 -1.675 1.00 0.00 C ATOM 217 O PHE A 13 -7.304 -0.946 -1.870 1.00 0.00 O ATOM 218 CB PHE A 13 -5.469 -3.763 -2.837 1.00 0.00 C ATOM 219 CG PHE A 13 -6.687 -4.290 -3.555 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.870 -4.520 -2.844 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.633 -4.551 -4.929 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.001 -5.012 -3.508 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.764 -5.042 -5.594 1.00 0.00 C ATOM 224 CZ PHE A 13 -8.948 -5.273 -4.882 1.00 0.00 C ATOM 0 H PHE A 13 -3.423 -2.598 -2.529 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.897 -1.813 -3.726 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.564 -4.100 -3.342 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.434 -4.159 -1.822 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.911 -4.318 -1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.719 -4.374 -5.477 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.914 -5.190 -2.960 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.723 -5.242 -6.654 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.820 -5.653 -5.393 1.00 0.00 H new ATOM 234 N LEU A 14 -6.183 -2.238 -0.500 1.00 0.00 N ATOM 235 CA LEU A 14 -7.009 -1.824 0.670 1.00 0.00 C ATOM 236 C LEU A 14 -6.655 -0.396 1.095 1.00 0.00 C ATOM 237 O LEU A 14 -7.211 0.140 2.034 1.00 0.00 O ATOM 238 CB LEU A 14 -6.648 -2.816 1.775 1.00 0.00 C ATOM 239 CG LEU A 14 -7.289 -4.170 1.473 1.00 0.00 C ATOM 240 CD1 LEU A 14 -6.366 -5.292 1.954 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.632 -4.269 2.198 1.00 0.00 C ATOM 0 H LEU A 14 -5.449 -2.914 -0.290 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.075 -1.830 0.445 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.565 -2.921 1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.994 -2.445 2.739 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.446 -4.266 0.399 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.824 -6.257 1.738 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.408 -5.221 1.439 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.208 -5.197 3.028 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.091 -5.234 1.984 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.474 -4.173 3.272 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.290 -3.470 1.855 1.00 0.00 H new ATOM 253 N HIS A 15 -5.733 0.226 0.411 1.00 0.00 N ATOM 254 CA HIS A 15 -5.348 1.617 0.774 1.00 0.00 C ATOM 255 C HIS A 15 -6.434 2.594 0.323 1.00 0.00 C ATOM 256 O HIS A 15 -7.031 3.289 1.124 1.00 0.00 O ATOM 257 CB HIS A 15 -4.047 1.870 0.017 1.00 0.00 C ATOM 258 CG HIS A 15 -3.212 2.863 0.777 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.748 4.022 1.317 1.00 0.00 N ATOM 260 CD2 HIS A 15 -1.879 2.880 1.101 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.750 4.682 1.931 1.00 0.00 C ATOM 262 NE2 HIS A 15 -1.588 4.030 1.830 1.00 0.00 N ATOM 0 H HIS A 15 -5.231 -0.170 -0.383 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.227 1.752 1.849 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.498 0.936 -0.107 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.262 2.249 -0.982 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -1.164 2.117 0.831 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -2.873 5.625 2.444 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.683 4.314 2.206 1.00 0.00 H new ATOM 270 N SER A 16 -6.702 2.650 -0.953 1.00 0.00 N ATOM 271 CA SER A 16 -7.755 3.578 -1.452 1.00 0.00 C ATOM 272 C SER A 16 -9.141 3.007 -1.142 1.00 0.00 C ATOM 273 O SER A 16 -10.153 3.648 -1.352 1.00 0.00 O ATOM 274 CB SER A 16 -7.526 3.664 -2.963 1.00 0.00 C ATOM 275 OG SER A 16 -8.665 3.157 -3.647 1.00 0.00 O ATOM 0 H SER A 16 -6.238 2.094 -1.671 1.00 0.00 H new ATOM 0 HA SER A 16 -7.704 4.560 -0.982 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.344 4.698 -3.255 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.639 3.094 -3.240 1.00 0.00 H new ATOM 0 HG SER A 16 -8.518 3.214 -4.614 1.00 0.00 H new ATOM 281 N ALA A 17 -9.191 1.806 -0.639 1.00 0.00 N ATOM 282 CA ALA A 17 -10.507 1.189 -0.308 1.00 0.00 C ATOM 283 C ALA A 17 -11.043 1.767 1.004 1.00 0.00 C ATOM 284 O ALA A 17 -12.181 2.184 1.090 1.00 0.00 O ATOM 285 CB ALA A 17 -10.219 -0.306 -0.159 1.00 0.00 C ATOM 0 H ALA A 17 -8.377 1.224 -0.442 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.259 1.383 -1.073 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.142 -0.832 0.086 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.818 -0.694 -1.095 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.492 -0.459 0.639 1.00 0.00 H new ATOM 291 N LYS A 18 -10.232 1.800 2.027 1.00 0.00 N ATOM 292 CA LYS A 18 -10.700 2.357 3.328 1.00 0.00 C ATOM 293 C LYS A 18 -10.612 3.881 3.302 1.00 0.00 C ATOM 294 O LYS A 18 -11.218 4.566 4.103 1.00 0.00 O ATOM 295 CB LYS A 18 -9.750 1.781 4.379 1.00 0.00 C ATOM 296 CG LYS A 18 -9.570 0.281 4.140 1.00 0.00 C ATOM 297 CD LYS A 18 -9.029 -0.376 5.411 1.00 0.00 C ATOM 298 CE LYS A 18 -10.132 -1.212 6.061 1.00 0.00 C ATOM 299 NZ LYS A 18 -10.337 -0.601 7.403 1.00 0.00 N ATOM 0 H LYS A 18 -9.268 1.466 2.018 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.737 2.098 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.785 2.286 4.328 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.148 1.955 5.379 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.522 -0.171 3.861 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.883 0.114 3.311 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.173 -1.007 5.171 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.678 0.386 6.106 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.048 -1.185 5.471 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.837 -2.258 6.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.081 -1.121 7.911 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.450 -0.647 7.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.623 0.393 7.292 1.00 0.00 H new ATOM 313 N LYS A 19 -9.867 4.411 2.379 1.00 0.00 N ATOM 314 CA LYS A 19 -9.733 5.892 2.279 1.00 0.00 C ATOM 315 C LYS A 19 -11.009 6.489 1.694 1.00 0.00 C ATOM 316 O LYS A 19 -11.426 7.574 2.051 1.00 0.00 O ATOM 317 CB LYS A 19 -8.561 6.118 1.325 1.00 0.00 C ATOM 318 CG LYS A 19 -7.283 6.291 2.134 1.00 0.00 C ATOM 319 CD LYS A 19 -6.151 6.763 1.219 1.00 0.00 C ATOM 320 CE LYS A 19 -4.890 7.009 2.052 1.00 0.00 C ATOM 321 NZ LYS A 19 -4.999 8.423 2.516 1.00 0.00 N ATOM 0 H LYS A 19 -9.341 3.882 1.684 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.569 6.361 3.249 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.463 5.273 0.644 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.740 7.002 0.713 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.443 7.015 2.933 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.011 5.348 2.608 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.953 6.014 0.452 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.443 7.678 0.703 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.834 6.321 2.895 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.989 6.858 1.457 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -4.169 8.664 3.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.043 9.056 1.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.862 8.536 3.086 1.00 0.00 H new ATOM 335 N PHE A 20 -11.625 5.786 0.790 1.00 0.00 N ATOM 336 CA PHE A 20 -12.869 6.296 0.162 1.00 0.00 C ATOM 337 C PHE A 20 -14.092 5.858 0.971 1.00 0.00 C ATOM 338 O PHE A 20 -15.133 5.565 0.418 1.00 0.00 O ATOM 339 CB PHE A 20 -12.873 5.652 -1.219 1.00 0.00 C ATOM 340 CG PHE A 20 -13.520 6.581 -2.208 1.00 0.00 C ATOM 341 CD1 PHE A 20 -13.199 7.944 -2.205 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.445 6.079 -3.128 1.00 0.00 C ATOM 343 CE1 PHE A 20 -13.807 8.806 -3.126 1.00 0.00 C ATOM 344 CE2 PHE A 20 -15.053 6.940 -4.049 1.00 0.00 C ATOM 345 CZ PHE A 20 -14.735 8.303 -4.048 1.00 0.00 C ATOM 0 H PHE A 20 -11.317 4.872 0.457 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.907 7.384 0.115 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.853 5.428 -1.530 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.412 4.705 -1.188 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.484 8.330 -1.494 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.690 5.027 -3.128 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.561 9.858 -3.126 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.767 6.553 -4.760 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.205 8.967 -4.758 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.007 5.799 2.272 1.00 0.00 N TER 358 NH2 A 21