USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=6 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -140:sc= -0.176 (180deg=-1.39!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -112:sc= -1.81! (180deg=-3.93!) USER MOD Single : A 7 LYS NZ :NH3+ -99:sc= -0.37 (180deg=-1.96!) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.257 X(o=-0.26,f=-0.079) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -155:sc= -0.0742 (180deg=-1.17!) USER MOD Single : A 19 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.085) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 18.192 1.563 1.178 1.00 0.00 N ATOM 2 CA LYS A 1 19.125 2.675 0.825 1.00 0.00 C ATOM 3 C LYS A 1 18.334 3.881 0.309 1.00 0.00 C ATOM 4 O LYS A 1 18.502 4.313 -0.814 1.00 0.00 O ATOM 5 CB LYS A 1 20.028 2.114 -0.277 1.00 0.00 C ATOM 6 CG LYS A 1 21.330 2.917 -0.330 1.00 0.00 C ATOM 7 CD LYS A 1 21.841 2.964 -1.771 1.00 0.00 C ATOM 8 CE LYS A 1 23.173 2.217 -1.867 1.00 0.00 C ATOM 9 NZ LYS A 1 24.088 2.935 -0.937 1.00 0.00 N ATOM 0 H1 LYS A 1 18.738 0.749 1.527 1.00 0.00 H new ATOM 0 H2 LYS A 1 17.535 1.883 1.918 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.652 1.282 0.335 1.00 0.00 H new ATOM 0 HA LYS A 1 19.703 3.014 1.685 1.00 0.00 H new ATOM 0 HB2 LYS A 1 20.244 1.063 -0.085 1.00 0.00 H new ATOM 0 HB3 LYS A 1 19.519 2.164 -1.239 1.00 0.00 H new ATOM 0 HG2 LYS A 1 21.162 3.928 0.041 1.00 0.00 H new ATOM 0 HG3 LYS A 1 22.078 2.460 0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 1 21.110 2.513 -2.442 1.00 0.00 H new ATOM 0 HD3 LYS A 1 21.969 3.999 -2.089 1.00 0.00 H new ATOM 0 HE2 LYS A 1 23.060 1.171 -1.580 1.00 0.00 H new ATOM 0 HE3 LYS A 1 23.559 2.228 -2.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 25.033 3.005 -1.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 23.719 3.890 -0.755 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 24.152 2.412 -0.040 1.00 0.00 H new ATOM 25 N ALA A 2 17.470 4.426 1.123 1.00 0.00 N ATOM 26 CA ALA A 2 16.665 5.603 0.684 1.00 0.00 C ATOM 27 C ALA A 2 15.712 5.202 -0.444 1.00 0.00 C ATOM 28 O ALA A 2 15.808 5.690 -1.552 1.00 0.00 O ATOM 29 CB ALA A 2 17.689 6.621 0.181 1.00 0.00 C ATOM 0 H ALA A 2 17.287 4.107 2.074 1.00 0.00 H new ATOM 0 HA ALA A 2 16.052 6.005 1.491 1.00 0.00 H new ATOM 0 HB1 ALA A 2 17.173 7.518 -0.161 1.00 0.00 H new ATOM 0 HB2 ALA A 2 18.371 6.881 0.990 1.00 0.00 H new ATOM 0 HB3 ALA A 2 18.254 6.191 -0.646 1.00 0.00 H new ATOM 35 N LYS A 3 14.791 4.318 -0.172 1.00 0.00 N ATOM 36 CA LYS A 3 13.835 3.892 -1.235 1.00 0.00 C ATOM 37 C LYS A 3 12.821 2.893 -0.673 1.00 0.00 C ATOM 38 O LYS A 3 12.917 2.464 0.460 1.00 0.00 O ATOM 39 CB LYS A 3 14.704 3.231 -2.306 1.00 0.00 C ATOM 40 CG LYS A 3 15.392 2.000 -1.716 1.00 0.00 C ATOM 41 CD LYS A 3 15.165 0.798 -2.633 1.00 0.00 C ATOM 42 CE LYS A 3 15.640 -0.475 -1.929 1.00 0.00 C ATOM 43 NZ LYS A 3 14.399 -1.256 -1.672 1.00 0.00 N ATOM 0 H LYS A 3 14.659 3.873 0.736 1.00 0.00 H new ATOM 0 HA LYS A 3 13.262 4.730 -1.633 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.091 2.944 -3.160 1.00 0.00 H new ATOM 0 HB3 LYS A 3 15.449 3.937 -2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.460 2.187 -1.602 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.997 1.792 -0.722 1.00 0.00 H new ATOM 0 HD2 LYS A 3 14.108 0.714 -2.886 1.00 0.00 H new ATOM 0 HD3 LYS A 3 15.707 0.933 -3.569 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.337 -1.035 -2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.160 -0.242 -1.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.642 -2.145 -1.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.758 -0.701 -1.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.929 -1.469 -2.575 1.00 0.00 H new ATOM 57 N LEU A 4 11.847 2.521 -1.458 1.00 0.00 N ATOM 58 CA LEU A 4 10.823 1.550 -0.973 1.00 0.00 C ATOM 59 C LEU A 4 10.331 0.681 -2.132 1.00 0.00 C ATOM 60 O LEU A 4 9.149 0.442 -2.282 1.00 0.00 O ATOM 61 CB LEU A 4 9.680 2.409 -0.428 1.00 0.00 C ATOM 62 CG LEU A 4 9.417 3.581 -1.375 1.00 0.00 C ATOM 63 CD1 LEU A 4 7.921 3.899 -1.393 1.00 0.00 C ATOM 64 CD2 LEU A 4 10.192 4.807 -0.891 1.00 0.00 C ATOM 0 H LEU A 4 11.715 2.847 -2.415 1.00 0.00 H new ATOM 0 HA LEU A 4 11.222 0.877 -0.214 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.778 1.806 -0.321 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.934 2.781 0.565 1.00 0.00 H new ATOM 0 HG LEU A 4 9.743 3.316 -2.381 1.00 0.00 H new ATOM 0 HD11 LEU A 4 7.735 4.734 -2.068 1.00 0.00 H new ATOM 0 HD12 LEU A 4 7.367 3.025 -1.736 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.593 4.165 -0.388 1.00 0.00 H new ATOM 0 HD21 LEU A 4 10.006 5.644 -1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 4 9.865 5.071 0.115 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.258 4.582 -0.878 1.00 0.00 H new ATOM 76 N PHE A 5 11.227 0.206 -2.951 1.00 0.00 N ATOM 77 CA PHE A 5 10.806 -0.646 -4.098 1.00 0.00 C ATOM 78 C PHE A 5 10.980 -2.126 -3.750 1.00 0.00 C ATOM 79 O PHE A 5 11.582 -2.883 -4.486 1.00 0.00 O ATOM 80 CB PHE A 5 11.726 -0.248 -5.251 1.00 0.00 C ATOM 81 CG PHE A 5 10.899 0.327 -6.376 1.00 0.00 C ATOM 82 CD1 PHE A 5 9.970 1.342 -6.115 1.00 0.00 C ATOM 83 CD2 PHE A 5 11.061 -0.156 -7.680 1.00 0.00 C ATOM 84 CE1 PHE A 5 9.203 1.874 -7.158 1.00 0.00 C ATOM 85 CE2 PHE A 5 10.294 0.377 -8.723 1.00 0.00 C ATOM 86 CZ PHE A 5 9.365 1.392 -8.462 1.00 0.00 C ATOM 0 H PHE A 5 12.231 0.370 -2.876 1.00 0.00 H new ATOM 0 HA PHE A 5 9.756 -0.504 -4.353 1.00 0.00 H new ATOM 0 HB2 PHE A 5 12.457 0.485 -4.911 1.00 0.00 H new ATOM 0 HB3 PHE A 5 12.284 -1.116 -5.602 1.00 0.00 H new ATOM 0 HD1 PHE A 5 9.845 1.714 -5.109 1.00 0.00 H new ATOM 0 HD2 PHE A 5 11.777 -0.939 -7.881 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.486 2.656 -6.957 1.00 0.00 H new ATOM 0 HE2 PHE A 5 10.419 0.005 -9.729 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.774 1.803 -9.267 1.00 0.00 H new ATOM 96 N LYS A 6 10.444 -2.545 -2.638 1.00 0.00 N ATOM 97 CA LYS A 6 10.562 -3.977 -2.244 1.00 0.00 C ATOM 98 C LYS A 6 9.175 -4.524 -1.904 1.00 0.00 C ATOM 99 O LYS A 6 9.032 -5.613 -1.382 1.00 0.00 O ATOM 100 CB LYS A 6 11.464 -3.984 -1.008 1.00 0.00 C ATOM 101 CG LYS A 6 12.903 -4.299 -1.423 1.00 0.00 C ATOM 102 CD LYS A 6 13.037 -5.794 -1.725 1.00 0.00 C ATOM 103 CE LYS A 6 13.182 -6.001 -3.235 1.00 0.00 C ATOM 104 NZ LYS A 6 11.885 -6.589 -3.677 1.00 0.00 N ATOM 0 H LYS A 6 9.928 -1.957 -1.984 1.00 0.00 H new ATOM 0 HA LYS A 6 10.974 -4.599 -3.039 1.00 0.00 H new ATOM 0 HB2 LYS A 6 11.422 -3.015 -0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 6 11.111 -4.726 -0.292 1.00 0.00 H new ATOM 0 HG2 LYS A 6 13.174 -3.715 -2.302 1.00 0.00 H new ATOM 0 HG3 LYS A 6 13.592 -4.016 -0.627 1.00 0.00 H new ATOM 0 HD2 LYS A 6 13.904 -6.204 -1.207 1.00 0.00 H new ATOM 0 HD3 LYS A 6 12.162 -6.330 -1.356 1.00 0.00 H new ATOM 0 HE2 LYS A 6 13.380 -5.058 -3.744 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.014 -6.667 -3.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.035 -7.573 -3.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 11.208 -6.569 -2.888 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.506 -6.036 -4.472 1.00 0.00 H new ATOM 118 N LYS A 7 8.149 -3.774 -2.210 1.00 0.00 N ATOM 119 CA LYS A 7 6.764 -4.241 -1.923 1.00 0.00 C ATOM 120 C LYS A 7 5.755 -3.343 -2.643 1.00 0.00 C ATOM 121 O LYS A 7 5.924 -2.143 -2.722 1.00 0.00 O ATOM 122 CB LYS A 7 6.601 -4.128 -0.408 1.00 0.00 C ATOM 123 CG LYS A 7 7.031 -2.736 0.051 1.00 0.00 C ATOM 124 CD LYS A 7 6.454 -2.461 1.440 1.00 0.00 C ATOM 125 CE LYS A 7 7.379 -1.508 2.200 1.00 0.00 C ATOM 126 NZ LYS A 7 6.522 -0.906 3.258 1.00 0.00 N ATOM 0 H LYS A 7 8.213 -2.855 -2.648 1.00 0.00 H new ATOM 0 HA LYS A 7 6.592 -5.261 -2.267 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.563 -4.309 -0.129 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.202 -4.888 0.090 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.119 -2.669 0.077 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.682 -1.983 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.459 -2.025 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.345 -3.395 1.991 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.226 -2.041 2.633 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.787 -0.743 1.540 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.199 0.034 2.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.698 -1.517 3.427 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.070 -0.813 4.137 1.00 0.00 H new ATOM 140 N ILE A 8 4.713 -3.917 -3.178 1.00 0.00 N ATOM 141 CA ILE A 8 3.700 -3.099 -3.904 1.00 0.00 C ATOM 142 C ILE A 8 2.298 -3.382 -3.364 1.00 0.00 C ATOM 143 O ILE A 8 1.330 -2.769 -3.768 1.00 0.00 O ATOM 144 CB ILE A 8 3.802 -3.552 -5.358 1.00 0.00 C ATOM 145 CG1 ILE A 8 5.276 -3.681 -5.752 1.00 0.00 C ATOM 146 CG2 ILE A 8 3.118 -2.525 -6.261 1.00 0.00 C ATOM 147 CD1 ILE A 8 5.391 -3.839 -7.270 1.00 0.00 C ATOM 0 H ILE A 8 4.519 -4.918 -3.144 1.00 0.00 H new ATOM 0 HA ILE A 8 3.877 -2.030 -3.787 1.00 0.00 H new ATOM 0 HB ILE A 8 3.312 -4.519 -5.472 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.828 -2.800 -5.425 1.00 0.00 H new ATOM 0 HG13 ILE A 8 5.722 -4.541 -5.252 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.191 -2.848 -7.299 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.068 -2.436 -5.981 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.607 -1.557 -6.147 1.00 0.00 H new ATOM 0 HD11 ILE A 8 6.441 -3.931 -7.548 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.853 -4.733 -7.585 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.961 -2.966 -7.760 1.00 0.00 H new ATOM 159 N GLY A 9 2.182 -4.309 -2.459 1.00 0.00 N ATOM 160 CA GLY A 9 0.842 -4.640 -1.895 1.00 0.00 C ATOM 161 C GLY A 9 0.252 -3.415 -1.196 1.00 0.00 C ATOM 162 O GLY A 9 -0.913 -3.387 -0.852 1.00 0.00 O ATOM 0 H GLY A 9 2.957 -4.855 -2.083 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.175 -4.971 -2.691 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.929 -5.465 -1.188 1.00 0.00 H new ATOM 166 N ILE A 10 1.044 -2.403 -0.981 1.00 0.00 N ATOM 167 CA ILE A 10 0.522 -1.180 -0.302 1.00 0.00 C ATOM 168 C ILE A 10 -0.530 -0.503 -1.171 1.00 0.00 C ATOM 169 O ILE A 10 -1.562 -0.067 -0.700 1.00 0.00 O ATOM 170 CB ILE A 10 1.732 -0.264 -0.128 1.00 0.00 C ATOM 171 CG1 ILE A 10 2.816 -0.990 0.670 1.00 0.00 C ATOM 172 CG2 ILE A 10 1.308 0.999 0.623 1.00 0.00 C ATOM 173 CD1 ILE A 10 3.984 -0.034 0.926 1.00 0.00 C ATOM 0 H ILE A 10 2.029 -2.367 -1.245 1.00 0.00 H new ATOM 0 HA ILE A 10 0.050 -1.415 0.652 1.00 0.00 H new ATOM 0 HB ILE A 10 2.125 0.007 -1.108 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.409 -1.347 1.616 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.162 -1.866 0.121 1.00 0.00 H new ATOM 0 HG21 ILE A 10 2.170 1.654 0.748 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.537 1.519 0.055 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.915 0.725 1.602 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.758 -0.549 1.495 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.396 0.301 -0.026 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.631 0.828 1.492 1.00 0.00 H new ATOM 185 N GLY A 11 -0.269 -0.413 -2.435 1.00 0.00 N ATOM 186 CA GLY A 11 -1.242 0.237 -3.357 1.00 0.00 C ATOM 187 C GLY A 11 -2.585 -0.478 -3.258 1.00 0.00 C ATOM 188 O GLY A 11 -3.615 0.051 -3.626 1.00 0.00 O ATOM 0 H GLY A 11 0.581 -0.762 -2.879 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.358 1.290 -3.099 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.871 0.199 -4.381 1.00 0.00 H new ATOM 192 N LYS A 12 -2.578 -1.677 -2.757 1.00 0.00 N ATOM 193 CA LYS A 12 -3.846 -2.438 -2.619 1.00 0.00 C ATOM 194 C LYS A 12 -4.524 -2.081 -1.297 1.00 0.00 C ATOM 195 O LYS A 12 -5.717 -1.859 -1.240 1.00 0.00 O ATOM 196 CB LYS A 12 -3.424 -3.905 -2.638 1.00 0.00 C ATOM 197 CG LYS A 12 -4.664 -4.789 -2.724 1.00 0.00 C ATOM 198 CD LYS A 12 -5.130 -4.877 -4.179 1.00 0.00 C ATOM 199 CE LYS A 12 -6.154 -6.006 -4.322 1.00 0.00 C ATOM 200 NZ LYS A 12 -7.463 -5.398 -3.948 1.00 0.00 N ATOM 0 H LYS A 12 -1.743 -2.166 -2.435 1.00 0.00 H new ATOM 0 HA LYS A 12 -4.561 -2.214 -3.411 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.769 -4.095 -3.488 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.856 -4.143 -1.739 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.440 -5.785 -2.342 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.459 -4.380 -2.101 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -5.572 -3.930 -4.488 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -4.278 -5.060 -4.834 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -6.176 -6.391 -5.342 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.909 -6.844 -3.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -8.213 -6.115 -4.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -7.416 -5.047 -2.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -7.675 -4.607 -4.590 1.00 0.00 H new ATOM 214 N PHE A 13 -3.770 -2.010 -0.233 1.00 0.00 N ATOM 215 CA PHE A 13 -4.374 -1.653 1.076 1.00 0.00 C ATOM 216 C PHE A 13 -5.111 -0.330 0.941 1.00 0.00 C ATOM 217 O PHE A 13 -6.285 -0.218 1.235 1.00 0.00 O ATOM 218 CB PHE A 13 -3.191 -1.519 2.029 1.00 0.00 C ATOM 219 CG PHE A 13 -3.658 -1.729 3.449 1.00 0.00 C ATOM 220 CD1 PHE A 13 -3.707 -3.021 3.989 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.044 -0.632 4.227 1.00 0.00 C ATOM 222 CE1 PHE A 13 -4.141 -3.214 5.306 1.00 0.00 C ATOM 223 CE2 PHE A 13 -4.477 -0.825 5.544 1.00 0.00 C ATOM 224 CZ PHE A 13 -4.525 -2.115 6.084 1.00 0.00 C ATOM 0 H PHE A 13 -2.765 -2.184 -0.217 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.092 -2.392 1.431 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.423 -2.250 1.776 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -2.738 -0.533 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -3.410 -3.868 3.389 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -4.008 0.364 3.811 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -4.180 -4.210 5.722 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -4.774 0.022 6.144 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.858 -2.263 7.101 1.00 0.00 H new ATOM 234 N LEU A 14 -4.426 0.665 0.476 1.00 0.00 N ATOM 235 CA LEU A 14 -5.073 1.994 0.289 1.00 0.00 C ATOM 236 C LEU A 14 -6.304 1.828 -0.595 1.00 0.00 C ATOM 237 O LEU A 14 -7.257 2.580 -0.517 1.00 0.00 O ATOM 238 CB LEU A 14 -4.023 2.865 -0.402 1.00 0.00 C ATOM 239 CG LEU A 14 -3.119 3.510 0.649 1.00 0.00 C ATOM 240 CD1 LEU A 14 -1.824 2.706 0.771 1.00 0.00 C ATOM 241 CD2 LEU A 14 -2.790 4.944 0.225 1.00 0.00 C ATOM 0 H LEU A 14 -3.441 0.621 0.214 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.398 2.441 1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -3.428 2.261 -1.087 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -4.511 3.636 -0.999 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.631 3.522 1.611 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.179 3.166 1.520 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.057 1.684 1.071 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -1.311 2.694 -0.191 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.146 5.406 0.973 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -2.278 4.931 -0.737 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.712 5.518 0.137 1.00 0.00 H new ATOM 253 N HIS A 15 -6.287 0.828 -1.423 1.00 0.00 N ATOM 254 CA HIS A 15 -7.445 0.568 -2.313 1.00 0.00 C ATOM 255 C HIS A 15 -8.598 0.044 -1.477 1.00 0.00 C ATOM 256 O HIS A 15 -9.746 0.392 -1.673 1.00 0.00 O ATOM 257 CB HIS A 15 -6.941 -0.500 -3.278 1.00 0.00 C ATOM 258 CG HIS A 15 -7.562 -0.304 -4.632 1.00 0.00 C ATOM 259 ND1 HIS A 15 -7.977 -1.369 -5.417 1.00 0.00 N ATOM 260 CD2 HIS A 15 -7.833 0.826 -5.360 1.00 0.00 C ATOM 261 CE1 HIS A 15 -8.469 -0.861 -6.561 1.00 0.00 C ATOM 262 NE2 HIS A 15 -8.406 0.473 -6.578 1.00 0.00 N ATOM 0 H HIS A 15 -5.512 0.172 -1.522 1.00 0.00 H new ATOM 0 HA HIS A 15 -7.802 1.453 -2.840 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -5.855 -0.448 -3.356 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.186 -1.491 -2.897 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.632 1.837 -5.037 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -8.867 -1.459 -7.368 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -8.712 1.098 -7.323 1.00 0.00 H new ATOM 270 N SER A 16 -8.283 -0.778 -0.529 1.00 0.00 N ATOM 271 CA SER A 16 -9.337 -1.328 0.365 1.00 0.00 C ATOM 272 C SER A 16 -9.979 -0.182 1.141 1.00 0.00 C ATOM 273 O SER A 16 -11.034 -0.322 1.726 1.00 0.00 O ATOM 274 CB SER A 16 -8.607 -2.285 1.306 1.00 0.00 C ATOM 275 OG SER A 16 -9.386 -3.462 1.477 1.00 0.00 O ATOM 0 H SER A 16 -7.335 -1.098 -0.329 1.00 0.00 H new ATOM 0 HA SER A 16 -10.131 -1.841 -0.178 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.629 -2.539 0.898 1.00 0.00 H new ATOM 0 HB3 SER A 16 -8.436 -1.805 2.270 1.00 0.00 H new ATOM 0 HG SER A 16 -8.919 -4.079 2.079 1.00 0.00 H new ATOM 281 N ALA A 17 -9.350 0.959 1.129 1.00 0.00 N ATOM 282 CA ALA A 17 -9.918 2.133 1.842 1.00 0.00 C ATOM 283 C ALA A 17 -11.037 2.728 1.004 1.00 0.00 C ATOM 284 O ALA A 17 -12.134 2.958 1.474 1.00 0.00 O ATOM 285 CB ALA A 17 -8.761 3.122 1.981 1.00 0.00 C ATOM 0 H ALA A 17 -8.463 1.128 0.654 1.00 0.00 H new ATOM 0 HA ALA A 17 -10.335 1.875 2.816 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.107 4.016 2.500 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.955 2.661 2.551 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.395 3.395 0.991 1.00 0.00 H new ATOM 291 N LYS A 18 -10.769 2.951 -0.243 1.00 0.00 N ATOM 292 CA LYS A 18 -11.823 3.505 -1.136 1.00 0.00 C ATOM 293 C LYS A 18 -12.910 2.449 -1.321 1.00 0.00 C ATOM 294 O LYS A 18 -14.032 2.742 -1.685 1.00 0.00 O ATOM 295 CB LYS A 18 -11.116 3.810 -2.459 1.00 0.00 C ATOM 296 CG LYS A 18 -11.532 5.199 -2.955 1.00 0.00 C ATOM 297 CD LYS A 18 -10.296 6.095 -3.068 1.00 0.00 C ATOM 298 CE LYS A 18 -10.721 7.565 -3.002 1.00 0.00 C ATOM 299 NZ LYS A 18 -11.895 7.670 -3.913 1.00 0.00 N ATOM 0 H LYS A 18 -9.868 2.776 -0.688 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.298 4.401 -0.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.035 3.770 -2.323 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.372 3.055 -3.203 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.025 5.118 -3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.253 5.641 -2.267 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.597 5.871 -2.262 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.776 5.898 -4.005 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.984 7.854 -1.985 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.914 8.224 -3.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -11.982 8.648 -4.256 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.765 7.030 -4.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.759 7.405 -3.398 1.00 0.00 H new ATOM 313 N LYS A 19 -12.575 1.219 -1.053 1.00 0.00 N ATOM 314 CA LYS A 19 -13.567 0.115 -1.184 1.00 0.00 C ATOM 315 C LYS A 19 -14.370 -0.012 0.109 1.00 0.00 C ATOM 316 O LYS A 19 -15.434 -0.598 0.145 1.00 0.00 O ATOM 317 CB LYS A 19 -12.729 -1.143 -1.419 1.00 0.00 C ATOM 318 CG LYS A 19 -13.182 -1.833 -2.707 1.00 0.00 C ATOM 319 CD LYS A 19 -12.750 -0.999 -3.913 1.00 0.00 C ATOM 320 CE LYS A 19 -12.469 -1.924 -5.100 1.00 0.00 C ATOM 321 NZ LYS A 19 -13.806 -2.426 -5.522 1.00 0.00 N ATOM 0 H LYS A 19 -11.647 0.928 -0.746 1.00 0.00 H new ATOM 0 HA LYS A 19 -14.279 0.285 -1.992 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -11.673 -0.880 -1.488 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -12.834 -1.824 -0.574 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.749 -2.832 -2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -14.265 -1.955 -2.705 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.531 -0.284 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -11.858 -0.422 -3.669 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.975 -1.388 -5.910 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.811 -2.745 -4.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.856 -3.453 -5.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.546 -1.954 -4.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.951 -2.222 -6.532 1.00 0.00 H new ATOM 335 N PHE A 20 -13.856 0.533 1.171 1.00 0.00 N ATOM 336 CA PHE A 20 -14.566 0.454 2.481 1.00 0.00 C ATOM 337 C PHE A 20 -15.349 1.744 2.741 1.00 0.00 C ATOM 338 O PHE A 20 -16.530 1.709 3.022 1.00 0.00 O ATOM 339 CB PHE A 20 -13.455 0.284 3.518 1.00 0.00 C ATOM 340 CG PHE A 20 -14.019 -0.344 4.769 1.00 0.00 C ATOM 341 CD1 PHE A 20 -14.217 -1.729 4.828 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.343 0.457 5.870 1.00 0.00 C ATOM 343 CE1 PHE A 20 -14.738 -2.312 5.989 1.00 0.00 C ATOM 344 CE2 PHE A 20 -14.864 -0.126 7.031 1.00 0.00 C ATOM 345 CZ PHE A 20 -15.062 -1.511 7.090 1.00 0.00 C ATOM 0 H PHE A 20 -12.968 1.034 1.192 1.00 0.00 H new ATOM 0 HA PHE A 20 -15.286 -0.363 2.512 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -12.659 -0.341 3.113 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.012 1.252 3.753 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.968 -2.347 3.978 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.191 1.525 5.824 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.890 -3.380 6.035 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.113 0.492 7.881 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.465 -1.961 7.985 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.734 2.892 2.662 1.00 0.00 N TER 358 NH2 A 21