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 Single : A 1 LYS N :NH3+ 144:sc= -0.599 (180deg=-3.22!) 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+ 147:sc= -0.258 (180deg=-1.55!) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -128:sc= -0.133 (180deg=-0.711) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.18) 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+ 141:sc= -0.264 (180deg=-1.69!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 13.102 -18.628 -9.213 1.00 0.00 N ATOM 2 CA LYS A 1 13.448 -18.405 -7.778 1.00 0.00 C ATOM 3 C LYS A 1 12.989 -17.015 -7.332 1.00 0.00 C ATOM 4 O LYS A 1 12.474 -16.242 -8.115 1.00 0.00 O ATOM 5 CB LYS A 1 14.972 -18.509 -7.716 1.00 0.00 C ATOM 6 CG LYS A 1 15.591 -17.566 -8.751 1.00 0.00 C ATOM 7 CD LYS A 1 15.905 -16.221 -8.093 1.00 0.00 C ATOM 8 CE LYS A 1 17.419 -15.992 -8.096 1.00 0.00 C ATOM 9 NZ LYS A 1 17.615 -14.706 -8.821 1.00 0.00 N ATOM 0 H1 LYS A 1 13.853 -19.185 -9.668 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.201 -19.143 -9.277 1.00 0.00 H new ATOM 0 H3 LYS A 1 13.011 -17.711 -9.695 1.00 0.00 H new ATOM 0 HA LYS A 1 12.962 -19.126 -7.121 1.00 0.00 H new ATOM 0 HB2 LYS A 1 15.324 -18.251 -6.717 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.285 -19.535 -7.910 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.502 -18.004 -9.159 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.904 -17.423 -9.585 1.00 0.00 H new ATOM 0 HD2 LYS A 1 15.404 -15.416 -8.630 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.526 -16.207 -7.071 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.811 -15.936 -7.081 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.940 -16.809 -8.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 18.630 -14.483 -8.863 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 17.239 -14.791 -9.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.114 -13.945 -8.320 1.00 0.00 H new ATOM 25 N ALA A 2 13.176 -16.690 -6.082 1.00 0.00 N ATOM 26 CA ALA A 2 12.752 -15.347 -5.594 1.00 0.00 C ATOM 27 C ALA A 2 11.314 -15.063 -6.031 1.00 0.00 C ATOM 28 O ALA A 2 11.078 -14.440 -7.048 1.00 0.00 O ATOM 29 CB ALA A 2 13.716 -14.364 -6.256 1.00 0.00 C ATOM 0 H ALA A 2 13.603 -17.294 -5.380 1.00 0.00 H new ATOM 0 HA ALA A 2 12.778 -15.272 -4.507 1.00 0.00 H new ATOM 0 HB1 ALA A 2 13.470 -13.348 -5.946 1.00 0.00 H new ATOM 0 HB2 ALA A 2 14.737 -14.597 -5.955 1.00 0.00 H new ATOM 0 HB3 ALA A 2 13.630 -14.444 -7.340 1.00 0.00 H new ATOM 35 N LYS A 3 10.354 -15.518 -5.277 1.00 0.00 N ATOM 36 CA LYS A 3 8.930 -15.278 -5.657 1.00 0.00 C ATOM 37 C LYS A 3 8.123 -14.839 -4.434 1.00 0.00 C ATOM 38 O LYS A 3 7.257 -15.548 -3.962 1.00 0.00 O ATOM 39 CB LYS A 3 8.393 -16.616 -6.199 1.00 0.00 C ATOM 40 CG LYS A 3 9.261 -17.793 -5.727 1.00 0.00 C ATOM 41 CD LYS A 3 9.130 -17.955 -4.211 1.00 0.00 C ATOM 42 CE LYS A 3 8.010 -18.952 -3.897 1.00 0.00 C ATOM 43 NZ LYS A 3 8.054 -19.132 -2.418 1.00 0.00 N ATOM 0 H LYS A 3 10.491 -16.045 -4.415 1.00 0.00 H new ATOM 0 HA LYS A 3 8.848 -14.488 -6.404 1.00 0.00 H new ATOM 0 HB2 LYS A 3 7.366 -16.761 -5.865 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.373 -16.589 -7.288 1.00 0.00 H new ATOM 0 HG2 LYS A 3 8.951 -18.710 -6.229 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.303 -17.619 -5.995 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.072 -18.306 -3.790 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.913 -16.992 -3.749 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.041 -18.571 -4.219 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.168 -19.898 -4.414 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.314 -19.803 -2.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 8.985 -19.503 -2.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 7.893 -18.216 -1.952 1.00 0.00 H new ATOM 57 N LEU A 4 8.393 -13.670 -3.921 1.00 0.00 N ATOM 58 CA LEU A 4 7.631 -13.186 -2.733 1.00 0.00 C ATOM 59 C LEU A 4 7.129 -11.757 -2.967 1.00 0.00 C ATOM 60 O LEU A 4 6.359 -11.226 -2.190 1.00 0.00 O ATOM 61 CB LEU A 4 8.620 -13.239 -1.562 1.00 0.00 C ATOM 62 CG LEU A 4 9.930 -12.545 -1.946 1.00 0.00 C ATOM 63 CD1 LEU A 4 9.730 -11.029 -1.928 1.00 0.00 C ATOM 64 CD2 LEU A 4 11.017 -12.923 -0.937 1.00 0.00 C ATOM 0 H LEU A 4 9.106 -13.030 -4.271 1.00 0.00 H new ATOM 0 HA LEU A 4 6.750 -13.796 -2.536 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.186 -12.755 -0.687 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.816 -14.276 -1.288 1.00 0.00 H new ATOM 0 HG LEU A 4 10.229 -12.861 -2.945 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.663 -10.536 -2.201 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.952 -10.756 -2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 4 9.432 -10.713 -0.928 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.951 -12.431 -1.207 1.00 0.00 H new ATOM 0 HD22 LEU A 4 10.714 -12.604 0.060 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.161 -14.003 -0.945 1.00 0.00 H new ATOM 76 N PHE A 5 7.550 -11.137 -4.034 1.00 0.00 N ATOM 77 CA PHE A 5 7.092 -9.747 -4.329 1.00 0.00 C ATOM 78 C PHE A 5 6.036 -9.757 -5.442 1.00 0.00 C ATOM 79 O PHE A 5 6.355 -9.636 -6.607 1.00 0.00 O ATOM 80 CB PHE A 5 8.346 -9.003 -4.795 1.00 0.00 C ATOM 81 CG PHE A 5 8.026 -7.538 -4.965 1.00 0.00 C ATOM 82 CD1 PHE A 5 7.729 -6.751 -3.845 1.00 0.00 C ATOM 83 CD2 PHE A 5 8.024 -6.965 -6.243 1.00 0.00 C ATOM 84 CE1 PHE A 5 7.429 -5.393 -4.003 1.00 0.00 C ATOM 85 CE2 PHE A 5 7.721 -5.607 -6.402 1.00 0.00 C ATOM 86 CZ PHE A 5 7.426 -4.821 -5.282 1.00 0.00 C ATOM 0 H PHE A 5 8.194 -11.533 -4.718 1.00 0.00 H new ATOM 0 HA PHE A 5 6.635 -9.275 -3.459 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.148 -9.129 -4.068 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.701 -9.421 -5.737 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.731 -7.192 -2.859 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.256 -7.571 -7.106 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.200 -4.786 -3.139 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.715 -5.167 -7.388 1.00 0.00 H new ATOM 0 HZ PHE A 5 7.196 -3.773 -5.404 1.00 0.00 H new ATOM 96 N LYS A 6 4.782 -9.899 -5.098 1.00 0.00 N ATOM 97 CA LYS A 6 3.719 -9.912 -6.149 1.00 0.00 C ATOM 98 C LYS A 6 2.403 -9.382 -5.584 1.00 0.00 C ATOM 99 O LYS A 6 1.364 -10.000 -5.719 1.00 0.00 O ATOM 100 CB LYS A 6 3.567 -11.378 -6.549 1.00 0.00 C ATOM 101 CG LYS A 6 3.371 -11.472 -8.063 1.00 0.00 C ATOM 102 CD LYS A 6 4.695 -11.169 -8.766 1.00 0.00 C ATOM 103 CE LYS A 6 5.682 -12.308 -8.507 1.00 0.00 C ATOM 104 NZ LYS A 6 5.067 -13.503 -9.150 1.00 0.00 N ATOM 0 H LYS A 6 4.448 -10.006 -4.140 1.00 0.00 H new ATOM 0 HA LYS A 6 3.981 -9.280 -6.998 1.00 0.00 H new ATOM 0 HB2 LYS A 6 4.450 -11.942 -6.250 1.00 0.00 H new ATOM 0 HB3 LYS A 6 2.716 -11.821 -6.032 1.00 0.00 H new ATOM 0 HG2 LYS A 6 3.022 -12.468 -8.335 1.00 0.00 H new ATOM 0 HG3 LYS A 6 2.605 -10.767 -8.386 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.532 -11.052 -9.837 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.106 -10.228 -8.401 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.660 -12.088 -8.936 1.00 0.00 H new ATOM 0 HE3 LYS A 6 5.830 -12.467 -7.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 5.816 -14.124 -9.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 4.500 -14.021 -8.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 4.455 -13.199 -9.934 1.00 0.00 H new ATOM 118 N LYS A 7 2.430 -8.242 -4.955 1.00 0.00 N ATOM 119 CA LYS A 7 1.172 -7.683 -4.387 1.00 0.00 C ATOM 120 C LYS A 7 1.015 -6.217 -4.790 1.00 0.00 C ATOM 121 O LYS A 7 1.572 -5.328 -4.177 1.00 0.00 O ATOM 122 CB LYS A 7 1.326 -7.815 -2.872 1.00 0.00 C ATOM 123 CG LYS A 7 0.510 -9.012 -2.380 1.00 0.00 C ATOM 124 CD LYS A 7 -0.683 -8.512 -1.564 1.00 0.00 C ATOM 125 CE LYS A 7 -0.319 -8.514 -0.078 1.00 0.00 C ATOM 126 NZ LYS A 7 -1.487 -9.141 0.602 1.00 0.00 N ATOM 0 H LYS A 7 3.265 -7.674 -4.810 1.00 0.00 H new ATOM 0 HA LYS A 7 0.287 -8.205 -4.750 1.00 0.00 H new ATOM 0 HB2 LYS A 7 2.377 -7.946 -2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 7 0.987 -6.903 -2.380 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.163 -9.603 -3.228 1.00 0.00 H new ATOM 0 HG3 LYS A 7 1.134 -9.665 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.958 -7.506 -1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.550 -9.150 -1.738 1.00 0.00 H new ATOM 0 HE2 LYS A 7 0.595 -9.080 0.104 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -0.145 -7.502 0.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -1.313 -9.179 1.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.341 -8.577 0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.624 -10.106 0.238 1.00 0.00 H new ATOM 140 N ILE A 8 0.257 -5.962 -5.821 1.00 0.00 N ATOM 141 CA ILE A 8 0.056 -4.559 -6.277 1.00 0.00 C ATOM 142 C ILE A 8 -1.441 -4.255 -6.377 1.00 0.00 C ATOM 143 O ILE A 8 -1.880 -3.151 -6.127 1.00 0.00 O ATOM 144 CB ILE A 8 0.700 -4.497 -7.662 1.00 0.00 C ATOM 145 CG1 ILE A 8 2.023 -5.269 -7.653 1.00 0.00 C ATOM 146 CG2 ILE A 8 0.963 -3.037 -8.035 1.00 0.00 C ATOM 147 CD1 ILE A 8 2.780 -5.012 -8.959 1.00 0.00 C ATOM 0 H ILE A 8 -0.234 -6.669 -6.369 1.00 0.00 H new ATOM 0 HA ILE A 8 0.491 -3.833 -5.590 1.00 0.00 H new ATOM 0 HB ILE A 8 0.028 -4.946 -8.393 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.630 -4.959 -6.803 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.832 -6.336 -7.536 1.00 0.00 H new ATOM 0 HG21 ILE A 8 1.422 -2.991 -9.022 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.021 -2.489 -8.047 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.634 -2.589 -7.302 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.721 -5.563 -8.949 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.174 -5.344 -9.802 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.985 -3.946 -9.057 1.00 0.00 H new ATOM 159 N GLY A 9 -2.230 -5.231 -6.741 1.00 0.00 N ATOM 160 CA GLY A 9 -3.698 -5.000 -6.854 1.00 0.00 C ATOM 161 C GLY A 9 -4.367 -5.350 -5.528 1.00 0.00 C ATOM 162 O GLY A 9 -5.506 -5.006 -5.281 1.00 0.00 O ATOM 0 H GLY A 9 -1.921 -6.177 -6.965 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.895 -3.959 -7.110 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -4.113 -5.610 -7.656 1.00 0.00 H new ATOM 166 N ILE A 10 -3.662 -6.033 -4.674 1.00 0.00 N ATOM 167 CA ILE A 10 -4.240 -6.415 -3.355 1.00 0.00 C ATOM 168 C ILE A 10 -3.491 -5.698 -2.230 1.00 0.00 C ATOM 169 O ILE A 10 -3.886 -5.736 -1.081 1.00 0.00 O ATOM 170 CB ILE A 10 -4.039 -7.930 -3.250 1.00 0.00 C ATOM 171 CG1 ILE A 10 -4.292 -8.586 -4.611 1.00 0.00 C ATOM 172 CG2 ILE A 10 -5.015 -8.507 -2.222 1.00 0.00 C ATOM 173 CD1 ILE A 10 -4.036 -10.092 -4.510 1.00 0.00 C ATOM 0 H ILE A 10 -2.704 -6.346 -4.832 1.00 0.00 H new ATOM 0 HA ILE A 10 -5.291 -6.140 -3.270 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.015 -8.132 -2.937 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -5.318 -8.402 -4.930 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -3.640 -8.146 -5.365 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.871 -9.585 -2.148 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.832 -8.049 -1.250 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -6.038 -8.298 -2.535 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.216 -10.558 -5.479 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.003 -10.266 -4.211 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -4.707 -10.526 -3.768 1.00 0.00 H new ATOM 185 N GLY A 11 -2.411 -5.046 -2.557 1.00 0.00 N ATOM 186 CA GLY A 11 -1.624 -4.326 -1.517 1.00 0.00 C ATOM 187 C GLY A 11 -2.220 -2.942 -1.283 1.00 0.00 C ATOM 188 O GLY A 11 -3.025 -2.736 -0.396 1.00 0.00 O ATOM 0 H GLY A 11 -2.038 -4.980 -3.504 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.627 -4.895 -0.587 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.585 -4.236 -1.832 1.00 0.00 H new ATOM 192 N LYS A 12 -1.825 -1.996 -2.077 1.00 0.00 N ATOM 193 CA LYS A 12 -2.351 -0.609 -1.928 1.00 0.00 C ATOM 194 C LYS A 12 -3.866 -0.582 -2.149 1.00 0.00 C ATOM 195 O LYS A 12 -4.521 0.408 -1.902 1.00 0.00 O ATOM 196 CB LYS A 12 -1.637 0.195 -3.013 1.00 0.00 C ATOM 197 CG LYS A 12 -2.027 1.666 -2.898 1.00 0.00 C ATOM 198 CD LYS A 12 -0.969 2.412 -2.085 1.00 0.00 C ATOM 199 CE LYS A 12 -0.984 3.894 -2.467 1.00 0.00 C ATOM 200 NZ LYS A 12 -0.368 3.960 -3.826 1.00 0.00 N ATOM 0 H LYS A 12 -1.152 -2.121 -2.833 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.174 -0.205 -0.931 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.557 0.085 -2.911 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -1.904 -0.187 -3.998 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -2.117 2.108 -3.890 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.001 1.758 -2.418 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.167 2.298 -1.019 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.017 1.987 -2.274 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -2.001 4.287 -2.477 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -0.419 4.490 -1.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 0.398 4.664 -3.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.018 3.028 -4.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.091 4.234 -4.522 1.00 0.00 H new ATOM 214 N PHE A 13 -4.429 -1.664 -2.608 1.00 0.00 N ATOM 215 CA PHE A 13 -5.894 -1.695 -2.833 1.00 0.00 C ATOM 216 C PHE A 13 -6.615 -1.414 -1.522 1.00 0.00 C ATOM 217 O PHE A 13 -7.562 -0.656 -1.461 1.00 0.00 O ATOM 218 CB PHE A 13 -6.161 -3.117 -3.310 1.00 0.00 C ATOM 219 CG PHE A 13 -7.334 -3.124 -4.257 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.364 -2.238 -5.342 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.392 -4.015 -4.050 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.454 -2.245 -6.219 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.481 -4.021 -4.929 1.00 0.00 C ATOM 224 CZ PHE A 13 -9.512 -3.137 -6.013 1.00 0.00 C ATOM 0 H PHE A 13 -3.935 -2.527 -2.836 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.241 -0.950 -3.549 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.277 -3.516 -3.808 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.366 -3.764 -2.457 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.547 -1.550 -5.501 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.369 -4.697 -3.213 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -8.479 -1.562 -7.055 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -10.298 -4.709 -4.770 1.00 0.00 H new ATOM 0 HZ PHE A 13 -10.353 -3.143 -6.691 1.00 0.00 H new ATOM 234 N LEU A 14 -6.155 -2.023 -0.477 1.00 0.00 N ATOM 235 CA LEU A 14 -6.783 -1.811 0.861 1.00 0.00 C ATOM 236 C LEU A 14 -6.610 -0.358 1.299 1.00 0.00 C ATOM 237 O LEU A 14 -7.351 0.153 2.116 1.00 0.00 O ATOM 238 CB LEU A 14 -6.035 -2.748 1.806 1.00 0.00 C ATOM 239 CG LEU A 14 -4.596 -2.257 1.973 1.00 0.00 C ATOM 240 CD1 LEU A 14 -4.474 -1.455 3.269 1.00 0.00 C ATOM 241 CD2 LEU A 14 -3.652 -3.460 2.029 1.00 0.00 C ATOM 0 H LEU A 14 -5.364 -2.666 -0.484 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.854 -2.015 0.851 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.535 -2.781 2.774 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.041 -3.763 1.410 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.330 -1.622 1.128 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -3.448 -1.106 3.386 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.146 -0.598 3.231 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -4.741 -2.088 4.115 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.626 -3.112 2.148 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.920 -4.094 2.874 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.736 -4.032 1.105 1.00 0.00 H new ATOM 253 N HIS A 15 -5.636 0.308 0.756 1.00 0.00 N ATOM 254 CA HIS A 15 -5.398 1.731 1.123 1.00 0.00 C ATOM 255 C HIS A 15 -6.509 2.610 0.556 1.00 0.00 C ATOM 256 O HIS A 15 -7.358 3.103 1.271 1.00 0.00 O ATOM 257 CB HIS A 15 -4.066 2.089 0.469 1.00 0.00 C ATOM 258 CG HIS A 15 -3.718 3.512 0.795 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.959 4.551 -0.089 1.00 0.00 N ATOM 260 CD2 HIS A 15 -3.153 4.082 1.903 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.543 5.686 0.501 1.00 0.00 C ATOM 262 NE2 HIS A 15 -3.042 5.458 1.718 1.00 0.00 N ATOM 0 H HIS A 15 -4.987 -0.073 0.067 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.382 1.881 2.203 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.282 1.420 0.825 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.131 1.957 -0.611 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.840 3.546 2.787 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.606 6.663 0.046 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.661 6.143 2.370 1.00 0.00 H new ATOM 270 N SER A 16 -6.508 2.805 -0.731 1.00 0.00 N ATOM 271 CA SER A 16 -7.564 3.650 -1.351 1.00 0.00 C ATOM 272 C SER A 16 -8.934 3.023 -1.097 1.00 0.00 C ATOM 273 O SER A 16 -9.960 3.660 -1.236 1.00 0.00 O ATOM 274 CB SER A 16 -7.241 3.660 -2.845 1.00 0.00 C ATOM 275 OG SER A 16 -7.756 4.850 -3.429 1.00 0.00 O ATOM 0 H SER A 16 -5.823 2.417 -1.380 1.00 0.00 H new ATOM 0 HA SER A 16 -7.589 4.660 -0.941 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.163 3.604 -2.996 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.676 2.786 -3.329 1.00 0.00 H new ATOM 0 HG SER A 16 -7.549 4.860 -4.387 1.00 0.00 H new ATOM 281 N ALA A 17 -8.948 1.783 -0.705 1.00 0.00 N ATOM 282 CA ALA A 17 -10.242 1.103 -0.418 1.00 0.00 C ATOM 283 C ALA A 17 -10.823 1.644 0.890 1.00 0.00 C ATOM 284 O ALA A 17 -11.981 2.005 0.965 1.00 0.00 O ATOM 285 CB ALA A 17 -9.894 -0.381 -0.283 1.00 0.00 C ATOM 0 H ALA A 17 -8.117 1.207 -0.570 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.986 1.269 -1.197 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.800 -0.949 -0.070 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.452 -0.737 -1.214 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.182 -0.515 0.531 1.00 0.00 H new ATOM 291 N LYS A 18 -10.022 1.712 1.917 1.00 0.00 N ATOM 292 CA LYS A 18 -10.521 2.242 3.216 1.00 0.00 C ATOM 293 C LYS A 18 -10.524 3.772 3.192 1.00 0.00 C ATOM 294 O LYS A 18 -10.927 4.420 4.137 1.00 0.00 O ATOM 295 CB LYS A 18 -9.537 1.720 4.263 1.00 0.00 C ATOM 296 CG LYS A 18 -10.161 1.847 5.654 1.00 0.00 C ATOM 297 CD LYS A 18 -9.423 0.935 6.636 1.00 0.00 C ATOM 298 CE LYS A 18 -9.976 1.152 8.047 1.00 0.00 C ATOM 299 NZ LYS A 18 -8.821 1.652 8.842 1.00 0.00 N ATOM 0 H LYS A 18 -9.044 1.423 1.913 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.542 1.926 3.428 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.288 0.679 4.057 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -8.606 2.285 4.217 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.108 2.881 5.994 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.216 1.578 5.616 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.545 -0.108 6.342 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -8.354 1.149 6.616 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.794 1.872 8.044 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.370 0.225 8.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.123 1.824 9.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.060 0.943 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.472 2.539 8.427 1.00 0.00 H new ATOM 313 N LYS A 19 -10.077 4.354 2.112 1.00 0.00 N ATOM 314 CA LYS A 19 -10.050 5.844 2.014 1.00 0.00 C ATOM 315 C LYS A 19 -11.428 6.369 1.609 1.00 0.00 C ATOM 316 O LYS A 19 -12.101 7.038 2.370 1.00 0.00 O ATOM 317 CB LYS A 19 -9.024 6.148 0.922 1.00 0.00 C ATOM 318 CG LYS A 19 -8.023 7.184 1.431 1.00 0.00 C ATOM 319 CD LYS A 19 -8.663 8.574 1.395 1.00 0.00 C ATOM 320 CE LYS A 19 -9.109 8.969 2.804 1.00 0.00 C ATOM 321 NZ LYS A 19 -7.854 9.021 3.610 1.00 0.00 N ATOM 0 H LYS A 19 -9.728 3.861 1.290 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.793 6.317 2.962 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.503 5.235 0.635 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.527 6.522 0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.716 6.940 2.448 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.124 7.170 0.815 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.951 9.304 1.010 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.518 8.575 0.718 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -9.616 9.934 2.801 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -9.810 8.242 3.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -7.897 9.825 4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.751 8.138 4.149 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -7.038 9.136 2.975 1.00 0.00 H new ATOM 335 N PHE A 20 -11.847 6.077 0.411 1.00 0.00 N ATOM 336 CA PHE A 20 -13.176 6.560 -0.054 1.00 0.00 C ATOM 337 C PHE A 20 -14.135 5.379 -0.233 1.00 0.00 C ATOM 338 O PHE A 20 -13.737 4.314 -0.660 1.00 0.00 O ATOM 339 CB PHE A 20 -12.893 7.236 -1.396 1.00 0.00 C ATOM 340 CG PHE A 20 -14.143 7.915 -1.906 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.998 8.574 -1.014 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.445 7.884 -3.272 1.00 0.00 C ATOM 343 CE1 PHE A 20 -16.154 9.204 -1.491 1.00 0.00 C ATOM 344 CE2 PHE A 20 -15.603 8.514 -3.748 1.00 0.00 C ATOM 345 CZ PHE A 20 -16.457 9.173 -2.857 1.00 0.00 C ATOM 0 H PHE A 20 -11.325 5.523 -0.268 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.646 7.240 0.656 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.092 7.967 -1.283 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -12.550 6.497 -2.120 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -14.766 8.596 0.041 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -13.786 7.375 -3.959 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -16.813 9.714 -0.804 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.836 8.491 -4.802 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.350 9.658 -3.223 1.00 0.00 H new HETATM 355 N NH2 A 21 -15.391 5.525 0.087 1.00 0.00 N TER 358 NH2 A 21