USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=4 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+ 129:sc= 0.00373 (180deg=-0.298) USER MOD Single : A 1 LYS NZ :NH3+ -122:sc= -0.0631 (180deg=-0.584) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -140:sc= 0 (180deg=-0.0982) 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= -0.0405 X(o=-0.041,f=-0.0048) 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 4.191 -18.656 2.598 1.00 0.00 N ATOM 2 CA LYS A 1 3.780 -18.942 4.004 1.00 0.00 C ATOM 3 C LYS A 1 3.072 -17.724 4.606 1.00 0.00 C ATOM 4 O LYS A 1 2.393 -16.986 3.920 1.00 0.00 O ATOM 5 CB LYS A 1 5.086 -19.225 4.749 1.00 0.00 C ATOM 6 CG LYS A 1 5.925 -17.946 4.815 1.00 0.00 C ATOM 7 CD LYS A 1 6.920 -18.047 5.972 1.00 0.00 C ATOM 8 CE LYS A 1 8.124 -18.883 5.536 1.00 0.00 C ATOM 9 NZ LYS A 1 8.919 -17.982 4.657 1.00 0.00 N ATOM 0 H1 LYS A 1 5.197 -18.890 2.476 1.00 0.00 H new ATOM 0 H2 LYS A 1 3.620 -19.231 1.946 1.00 0.00 H new ATOM 0 H3 LYS A 1 4.043 -17.648 2.391 1.00 0.00 H new ATOM 0 HA LYS A 1 3.084 -19.778 4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.872 -19.584 5.756 1.00 0.00 H new ATOM 0 HB3 LYS A 1 5.643 -20.012 4.241 1.00 0.00 H new ATOM 0 HG2 LYS A 1 6.458 -17.799 3.875 1.00 0.00 H new ATOM 0 HG3 LYS A 1 5.277 -17.080 4.953 1.00 0.00 H new ATOM 0 HD2 LYS A 1 7.245 -17.052 6.274 1.00 0.00 H new ATOM 0 HD3 LYS A 1 6.442 -18.503 6.839 1.00 0.00 H new ATOM 0 HE2 LYS A 1 8.708 -19.212 6.395 1.00 0.00 H new ATOM 0 HE3 LYS A 1 7.810 -19.780 5.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 9.027 -18.419 3.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 8.428 -17.070 4.560 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 9.858 -17.827 5.077 1.00 0.00 H new ATOM 25 N ALA A 2 3.231 -17.508 5.884 1.00 0.00 N ATOM 26 CA ALA A 2 2.573 -16.336 6.530 1.00 0.00 C ATOM 27 C ALA A 2 3.576 -15.189 6.679 1.00 0.00 C ATOM 28 O ALA A 2 3.986 -14.846 7.769 1.00 0.00 O ATOM 29 CB ALA A 2 2.123 -16.839 7.902 1.00 0.00 C ATOM 0 H ALA A 2 3.788 -18.092 6.508 1.00 0.00 H new ATOM 0 HA ALA A 2 1.736 -15.955 5.944 1.00 0.00 H new ATOM 0 HB1 ALA A 2 1.628 -16.031 8.441 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.429 -17.670 7.775 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.991 -17.175 8.469 1.00 0.00 H new ATOM 35 N LYS A 3 3.974 -14.595 5.587 1.00 0.00 N ATOM 36 CA LYS A 3 4.950 -13.471 5.659 1.00 0.00 C ATOM 37 C LYS A 3 5.081 -12.802 4.287 1.00 0.00 C ATOM 38 O LYS A 3 5.663 -13.351 3.373 1.00 0.00 O ATOM 39 CB LYS A 3 6.273 -14.122 6.072 1.00 0.00 C ATOM 40 CG LYS A 3 7.229 -13.052 6.605 1.00 0.00 C ATOM 41 CD LYS A 3 8.433 -13.727 7.267 1.00 0.00 C ATOM 42 CE LYS A 3 9.717 -13.008 6.849 1.00 0.00 C ATOM 43 NZ LYS A 3 9.980 -12.027 7.938 1.00 0.00 N ATOM 0 H LYS A 3 3.665 -14.840 4.646 1.00 0.00 H new ATOM 0 HA LYS A 3 4.643 -12.697 6.362 1.00 0.00 H new ATOM 0 HB2 LYS A 3 6.095 -14.878 6.837 1.00 0.00 H new ATOM 0 HB3 LYS A 3 6.721 -14.631 5.219 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.562 -12.408 5.791 1.00 0.00 H new ATOM 0 HG3 LYS A 3 6.714 -12.415 7.325 1.00 0.00 H new ATOM 0 HD2 LYS A 3 8.326 -13.702 8.351 1.00 0.00 H new ATOM 0 HD3 LYS A 3 8.480 -14.776 6.976 1.00 0.00 H new ATOM 0 HE2 LYS A 3 10.545 -13.709 6.741 1.00 0.00 H new ATOM 0 HE3 LYS A 3 9.595 -12.508 5.888 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 10.847 -11.494 7.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.178 -11.369 8.013 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 10.099 -12.532 8.839 1.00 0.00 H new ATOM 57 N LEU A 4 4.534 -11.625 4.133 1.00 0.00 N ATOM 58 CA LEU A 4 4.618 -10.933 2.820 1.00 0.00 C ATOM 59 C LEU A 4 5.126 -9.501 3.000 1.00 0.00 C ATOM 60 O LEU A 4 4.765 -8.604 2.264 1.00 0.00 O ATOM 61 CB LEU A 4 3.186 -10.938 2.264 1.00 0.00 C ATOM 62 CG LEU A 4 2.151 -10.576 3.349 1.00 0.00 C ATOM 63 CD1 LEU A 4 1.934 -11.751 4.306 1.00 0.00 C ATOM 64 CD2 LEU A 4 2.596 -9.330 4.130 1.00 0.00 C ATOM 0 H LEU A 4 4.034 -11.116 4.861 1.00 0.00 H new ATOM 0 HA LEU A 4 5.314 -11.428 2.143 1.00 0.00 H new ATOM 0 HB2 LEU A 4 3.113 -10.228 1.440 1.00 0.00 H new ATOM 0 HB3 LEU A 4 2.957 -11.923 1.857 1.00 0.00 H new ATOM 0 HG LEU A 4 1.206 -10.355 2.853 1.00 0.00 H new ATOM 0 HD11 LEU A 4 1.200 -11.473 5.063 1.00 0.00 H new ATOM 0 HD12 LEU A 4 1.570 -12.613 3.747 1.00 0.00 H new ATOM 0 HD13 LEU A 4 2.877 -12.004 4.791 1.00 0.00 H new ATOM 0 HD21 LEU A 4 1.852 -9.092 4.890 1.00 0.00 H new ATOM 0 HD22 LEU A 4 3.555 -9.525 4.610 1.00 0.00 H new ATOM 0 HD23 LEU A 4 2.697 -8.488 3.445 1.00 0.00 H new ATOM 76 N PHE A 5 5.965 -9.281 3.975 1.00 0.00 N ATOM 77 CA PHE A 5 6.502 -7.911 4.204 1.00 0.00 C ATOM 78 C PHE A 5 7.505 -7.546 3.105 1.00 0.00 C ATOM 79 O PHE A 5 8.675 -7.344 3.362 1.00 0.00 O ATOM 80 CB PHE A 5 7.198 -7.983 5.562 1.00 0.00 C ATOM 81 CG PHE A 5 6.488 -7.082 6.543 1.00 0.00 C ATOM 82 CD1 PHE A 5 6.097 -5.795 6.155 1.00 0.00 C ATOM 83 CD2 PHE A 5 6.225 -7.532 7.841 1.00 0.00 C ATOM 84 CE1 PHE A 5 5.440 -4.958 7.067 1.00 0.00 C ATOM 85 CE2 PHE A 5 5.569 -6.696 8.753 1.00 0.00 C ATOM 86 CZ PHE A 5 5.177 -5.409 8.367 1.00 0.00 C ATOM 0 H PHE A 5 6.302 -9.993 4.624 1.00 0.00 H new ATOM 0 HA PHE A 5 5.721 -7.151 4.185 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.197 -9.009 5.929 1.00 0.00 H new ATOM 0 HB3 PHE A 5 8.241 -7.681 5.464 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.302 -5.447 5.153 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.528 -8.525 8.140 1.00 0.00 H new ATOM 0 HE1 PHE A 5 5.137 -3.966 6.768 1.00 0.00 H new ATOM 0 HE2 PHE A 5 5.365 -7.045 9.755 1.00 0.00 H new ATOM 0 HZ PHE A 5 4.672 -4.764 9.071 1.00 0.00 H new ATOM 96 N LYS A 6 7.053 -7.461 1.885 1.00 0.00 N ATOM 97 CA LYS A 6 7.978 -7.111 0.770 1.00 0.00 C ATOM 98 C LYS A 6 7.177 -6.757 -0.484 1.00 0.00 C ATOM 99 O LYS A 6 7.365 -7.335 -1.536 1.00 0.00 O ATOM 100 CB LYS A 6 8.815 -8.369 0.537 1.00 0.00 C ATOM 101 CG LYS A 6 7.894 -9.537 0.178 1.00 0.00 C ATOM 102 CD LYS A 6 8.706 -10.633 -0.512 1.00 0.00 C ATOM 103 CE LYS A 6 9.423 -11.479 0.542 1.00 0.00 C ATOM 104 NZ LYS A 6 8.403 -12.462 1.004 1.00 0.00 N ATOM 0 H LYS A 6 6.083 -7.619 1.611 1.00 0.00 H new ATOM 0 HA LYS A 6 8.601 -6.248 1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.532 -8.198 -0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.390 -8.607 1.432 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.422 -9.931 1.078 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.094 -9.195 -0.478 1.00 0.00 H new ATOM 0 HD2 LYS A 6 8.050 -11.262 -1.113 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.432 -10.188 -1.192 1.00 0.00 H new ATOM 0 HE2 LYS A 6 10.293 -11.982 0.120 1.00 0.00 H new ATOM 0 HE3 LYS A 6 9.780 -10.863 1.367 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.482 -12.586 2.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.452 -12.112 0.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.562 -13.375 0.532 1.00 0.00 H new ATOM 118 N LYS A 7 6.279 -5.816 -0.379 1.00 0.00 N ATOM 119 CA LYS A 7 5.464 -5.429 -1.565 1.00 0.00 C ATOM 120 C LYS A 7 5.421 -3.904 -1.709 1.00 0.00 C ATOM 121 O LYS A 7 5.504 -3.175 -0.740 1.00 0.00 O ATOM 122 CB LYS A 7 4.068 -5.988 -1.282 1.00 0.00 C ATOM 123 CG LYS A 7 3.397 -5.169 -0.177 1.00 0.00 C ATOM 124 CD LYS A 7 3.058 -6.081 1.002 1.00 0.00 C ATOM 125 CE LYS A 7 3.509 -5.416 2.305 1.00 0.00 C ATOM 126 NZ LYS A 7 2.423 -4.454 2.642 1.00 0.00 N ATOM 0 H LYS A 7 6.075 -5.299 0.476 1.00 0.00 H new ATOM 0 HA LYS A 7 5.877 -5.818 -2.496 1.00 0.00 H new ATOM 0 HB2 LYS A 7 3.463 -5.958 -2.188 1.00 0.00 H new ATOM 0 HB3 LYS A 7 4.139 -7.033 -0.981 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.060 -4.367 0.149 1.00 0.00 H new ATOM 0 HG3 LYS A 7 2.491 -4.698 -0.558 1.00 0.00 H new ATOM 0 HD2 LYS A 7 1.985 -6.273 1.031 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.551 -7.046 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 7 3.644 -6.152 3.098 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.463 -4.905 2.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 2.660 -3.958 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 2.322 -3.762 1.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 1.528 -4.970 2.764 1.00 0.00 H new ATOM 140 N ILE A 8 5.299 -3.418 -2.913 1.00 0.00 N ATOM 141 CA ILE A 8 5.257 -1.942 -3.121 1.00 0.00 C ATOM 142 C ILE A 8 4.025 -1.555 -3.945 1.00 0.00 C ATOM 143 O ILE A 8 3.673 -0.396 -4.044 1.00 0.00 O ATOM 144 CB ILE A 8 6.533 -1.614 -3.895 1.00 0.00 C ATOM 145 CG1 ILE A 8 7.715 -2.361 -3.265 1.00 0.00 C ATOM 146 CG2 ILE A 8 6.784 -0.105 -3.841 1.00 0.00 C ATOM 147 CD1 ILE A 8 9.032 -1.755 -3.756 1.00 0.00 C ATOM 0 H ILE A 8 5.227 -3.978 -3.762 1.00 0.00 H new ATOM 0 HA ILE A 8 5.196 -1.398 -2.179 1.00 0.00 H new ATOM 0 HB ILE A 8 6.424 -1.924 -4.934 1.00 0.00 H new ATOM 0 HG12 ILE A 8 7.658 -2.299 -2.178 1.00 0.00 H new ATOM 0 HG13 ILE A 8 7.670 -3.418 -3.527 1.00 0.00 H new ATOM 0 HG21 ILE A 8 7.694 0.132 -4.392 1.00 0.00 H new ATOM 0 HG22 ILE A 8 5.941 0.420 -4.289 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.897 0.208 -2.803 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.869 -2.289 -3.306 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.089 -1.840 -4.841 1.00 0.00 H new ATOM 0 HD13 ILE A 8 9.077 -0.704 -3.471 1.00 0.00 H new ATOM 159 N GLY A 9 3.367 -2.514 -4.533 1.00 0.00 N ATOM 160 CA GLY A 9 2.161 -2.201 -5.345 1.00 0.00 C ATOM 161 C GLY A 9 0.958 -2.957 -4.777 1.00 0.00 C ATOM 162 O GLY A 9 -0.121 -2.933 -5.333 1.00 0.00 O ATOM 0 H GLY A 9 3.613 -3.503 -4.486 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.969 -1.128 -5.333 1.00 0.00 H new ATOM 0 HA3 GLY A 9 2.325 -2.484 -6.385 1.00 0.00 H new ATOM 166 N ILE A 10 1.139 -3.629 -3.673 1.00 0.00 N ATOM 167 CA ILE A 10 0.008 -4.390 -3.071 1.00 0.00 C ATOM 168 C ILE A 10 -0.558 -3.633 -1.868 1.00 0.00 C ATOM 169 O ILE A 10 -1.576 -3.997 -1.314 1.00 0.00 O ATOM 170 CB ILE A 10 0.614 -5.723 -2.634 1.00 0.00 C ATOM 171 CG1 ILE A 10 1.520 -6.263 -3.743 1.00 0.00 C ATOM 172 CG2 ILE A 10 -0.506 -6.729 -2.362 1.00 0.00 C ATOM 173 CD1 ILE A 10 2.127 -7.595 -3.303 1.00 0.00 C ATOM 0 H ILE A 10 2.020 -3.684 -3.162 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.815 -4.530 -3.771 1.00 0.00 H new ATOM 0 HB ILE A 10 1.199 -5.573 -1.727 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.948 -6.398 -4.661 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.311 -5.546 -3.962 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.073 -7.680 -2.050 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.153 -6.348 -1.572 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.091 -6.877 -3.270 1.00 0.00 H new ATOM 0 HD11 ILE A 10 2.772 -7.979 -4.093 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.713 -7.446 -2.396 1.00 0.00 H new ATOM 0 HD13 ILE A 10 1.329 -8.311 -3.106 1.00 0.00 H new ATOM 185 N GLY A 11 0.093 -2.581 -1.463 1.00 0.00 N ATOM 186 CA GLY A 11 -0.406 -1.796 -0.299 1.00 0.00 C ATOM 187 C GLY A 11 -1.425 -0.762 -0.779 1.00 0.00 C ATOM 188 O GLY A 11 -2.081 -0.113 0.006 1.00 0.00 O ATOM 0 H GLY A 11 0.951 -2.229 -1.888 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.865 -2.462 0.432 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.425 -1.298 0.200 1.00 0.00 H new ATOM 192 N LYS A 12 -1.558 -0.605 -2.066 1.00 0.00 N ATOM 193 CA LYS A 12 -2.533 0.385 -2.611 1.00 0.00 C ATOM 194 C LYS A 12 -3.928 -0.242 -2.725 1.00 0.00 C ATOM 195 O LYS A 12 -4.884 0.406 -3.103 1.00 0.00 O ATOM 196 CB LYS A 12 -1.992 0.730 -3.999 1.00 0.00 C ATOM 197 CG LYS A 12 -2.062 -0.512 -4.892 1.00 0.00 C ATOM 198 CD LYS A 12 -1.923 -0.099 -6.359 1.00 0.00 C ATOM 199 CE LYS A 12 -2.207 -1.305 -7.260 1.00 0.00 C ATOM 200 NZ LYS A 12 -3.272 -0.844 -8.193 1.00 0.00 N ATOM 0 H LYS A 12 -1.031 -1.122 -2.769 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.634 1.262 -1.972 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.574 1.541 -4.438 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -0.963 1.081 -3.924 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.269 -1.210 -4.624 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.009 -1.030 -4.738 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.617 0.710 -6.587 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -0.919 0.280 -6.547 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.313 -1.612 -7.802 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.538 -2.165 -6.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.522 -1.616 -8.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.113 -0.564 -7.649 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -2.926 -0.029 -8.739 1.00 0.00 H new ATOM 214 N PHE A 13 -4.044 -1.506 -2.419 1.00 0.00 N ATOM 215 CA PHE A 13 -5.366 -2.192 -2.533 1.00 0.00 C ATOM 216 C PHE A 13 -6.322 -1.777 -1.411 1.00 0.00 C ATOM 217 O PHE A 13 -7.120 -0.873 -1.560 1.00 0.00 O ATOM 218 CB PHE A 13 -5.034 -3.683 -2.438 1.00 0.00 C ATOM 219 CG PHE A 13 -6.300 -4.496 -2.567 1.00 0.00 C ATOM 220 CD1 PHE A 13 -7.202 -4.226 -3.603 1.00 0.00 C ATOM 221 CD2 PHE A 13 -6.569 -5.524 -1.655 1.00 0.00 C ATOM 222 CE1 PHE A 13 -8.374 -4.984 -3.727 1.00 0.00 C ATOM 223 CE2 PHE A 13 -7.740 -6.281 -1.779 1.00 0.00 C ATOM 224 CZ PHE A 13 -8.643 -6.011 -2.815 1.00 0.00 C ATOM 0 H PHE A 13 -3.278 -2.096 -2.094 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.875 -1.932 -3.461 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -4.331 -3.960 -3.224 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.548 -3.897 -1.486 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.995 -3.433 -4.307 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.873 -5.733 -0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.070 -4.776 -4.526 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.947 -7.074 -1.075 1.00 0.00 H new ATOM 0 HZ PHE A 13 -9.546 -6.595 -2.910 1.00 0.00 H new ATOM 234 N LEU A 14 -6.262 -2.453 -0.305 1.00 0.00 N ATOM 235 CA LEU A 14 -7.179 -2.135 0.829 1.00 0.00 C ATOM 236 C LEU A 14 -6.958 -0.713 1.335 1.00 0.00 C ATOM 237 O LEU A 14 -7.727 -0.200 2.125 1.00 0.00 O ATOM 238 CB LEU A 14 -6.832 -3.154 1.915 1.00 0.00 C ATOM 239 CG LEU A 14 -7.532 -4.478 1.611 1.00 0.00 C ATOM 240 CD1 LEU A 14 -6.697 -5.636 2.161 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.913 -4.485 2.270 1.00 0.00 C ATOM 0 H LEU A 14 -5.613 -3.220 -0.131 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.226 -2.191 0.530 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.753 -3.302 1.959 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.142 -2.782 2.891 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.642 -4.592 0.533 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.197 -6.580 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.713 -5.630 1.692 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.586 -5.524 3.239 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.414 -5.429 2.054 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -8.802 -4.371 3.348 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.508 -3.660 1.877 1.00 0.00 H new ATOM 253 N HIS A 15 -5.925 -0.066 0.888 1.00 0.00 N ATOM 254 CA HIS A 15 -5.672 1.326 1.347 1.00 0.00 C ATOM 255 C HIS A 15 -6.583 2.295 0.597 1.00 0.00 C ATOM 256 O HIS A 15 -7.311 3.064 1.192 1.00 0.00 O ATOM 257 CB HIS A 15 -4.210 1.590 1.011 1.00 0.00 C ATOM 258 CG HIS A 15 -3.639 2.576 1.993 1.00 0.00 C ATOM 259 ND1 HIS A 15 -3.946 3.927 1.952 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.783 2.419 3.055 1.00 0.00 C ATOM 261 CE1 HIS A 15 -3.286 4.524 2.961 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.560 3.650 3.664 1.00 0.00 N ATOM 0 H HIS A 15 -5.244 -0.438 0.226 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.873 1.459 2.410 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.644 0.659 1.044 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.124 1.979 -0.003 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.349 1.482 3.370 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.337 5.581 3.176 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.969 3.844 4.473 1.00 0.00 H new ATOM 270 N SER A 16 -6.556 2.261 -0.707 1.00 0.00 N ATOM 271 CA SER A 16 -7.432 3.180 -1.489 1.00 0.00 C ATOM 272 C SER A 16 -8.903 2.817 -1.269 1.00 0.00 C ATOM 273 O SER A 16 -9.798 3.524 -1.689 1.00 0.00 O ATOM 274 CB SER A 16 -7.034 2.970 -2.950 1.00 0.00 C ATOM 275 OG SER A 16 -8.199 2.714 -3.725 1.00 0.00 O ATOM 0 H SER A 16 -5.968 1.640 -1.263 1.00 0.00 H new ATOM 0 HA SER A 16 -7.313 4.221 -1.187 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.519 3.853 -3.329 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.338 2.135 -3.032 1.00 0.00 H new ATOM 0 HG SER A 16 -7.946 2.581 -4.662 1.00 0.00 H new ATOM 281 N ALA A 17 -9.157 1.721 -0.613 1.00 0.00 N ATOM 282 CA ALA A 17 -10.568 1.308 -0.361 1.00 0.00 C ATOM 283 C ALA A 17 -11.101 1.994 0.900 1.00 0.00 C ATOM 284 O ALA A 17 -12.126 2.645 0.878 1.00 0.00 O ATOM 285 CB ALA A 17 -10.509 -0.207 -0.163 1.00 0.00 C ATOM 0 H ALA A 17 -8.448 1.090 -0.239 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.232 1.586 -1.179 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.512 -0.588 0.028 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -10.108 -0.676 -1.061 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.865 -0.438 0.686 1.00 0.00 H new ATOM 291 N LYS A 18 -10.412 1.852 1.999 1.00 0.00 N ATOM 292 CA LYS A 18 -10.881 2.497 3.260 1.00 0.00 C ATOM 293 C LYS A 18 -10.656 4.006 3.193 1.00 0.00 C ATOM 294 O LYS A 18 -11.285 4.774 3.894 1.00 0.00 O ATOM 295 CB LYS A 18 -10.032 1.874 4.368 1.00 0.00 C ATOM 296 CG LYS A 18 -10.443 0.414 4.577 1.00 0.00 C ATOM 297 CD LYS A 18 -11.778 0.358 5.325 1.00 0.00 C ATOM 298 CE LYS A 18 -11.859 -0.941 6.129 1.00 0.00 C ATOM 299 NZ LYS A 18 -13.247 -0.973 6.670 1.00 0.00 N ATOM 0 H LYS A 18 -9.546 1.319 2.079 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.946 2.342 3.432 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.976 1.930 4.105 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -10.159 2.434 5.295 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.532 -0.090 3.615 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.675 -0.113 5.143 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.870 1.216 5.991 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.606 0.413 4.618 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.661 -1.808 5.499 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -11.122 -0.955 6.932 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.380 -1.837 7.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -13.405 -0.139 7.271 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -13.927 -0.966 5.883 1.00 0.00 H new ATOM 313 N LYS A 19 -9.763 4.431 2.352 1.00 0.00 N ATOM 314 CA LYS A 19 -9.486 5.890 2.223 1.00 0.00 C ATOM 315 C LYS A 19 -10.468 6.527 1.237 1.00 0.00 C ATOM 316 O LYS A 19 -11.226 7.412 1.584 1.00 0.00 O ATOM 317 CB LYS A 19 -8.055 5.978 1.686 1.00 0.00 C ATOM 318 CG LYS A 19 -7.305 7.100 2.406 1.00 0.00 C ATOM 319 CD LYS A 19 -6.240 6.496 3.323 1.00 0.00 C ATOM 320 CE LYS A 19 -6.171 7.301 4.623 1.00 0.00 C ATOM 321 NZ LYS A 19 -5.285 6.508 5.523 1.00 0.00 N ATOM 0 H LYS A 19 -9.208 3.830 1.743 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.598 6.417 3.171 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -7.541 5.029 1.836 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -8.070 6.167 0.613 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.839 7.765 1.679 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -8.002 7.702 2.988 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.479 5.455 3.540 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.270 6.504 2.826 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.766 8.298 4.449 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.161 7.431 5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.190 6.998 6.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.699 5.567 5.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -4.347 6.406 5.085 1.00 0.00 H new ATOM 335 N PHE A 20 -10.461 6.082 0.011 1.00 0.00 N ATOM 336 CA PHE A 20 -11.393 6.660 -1.000 1.00 0.00 C ATOM 337 C PHE A 20 -12.530 5.677 -1.292 1.00 0.00 C ATOM 338 O PHE A 20 -12.343 4.476 -1.252 1.00 0.00 O ATOM 339 CB PHE A 20 -10.539 6.878 -2.251 1.00 0.00 C ATOM 340 CG PHE A 20 -11.252 7.824 -3.188 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.371 7.387 -3.906 1.00 0.00 C ATOM 342 CD2 PHE A 20 -10.794 9.138 -3.336 1.00 0.00 C ATOM 343 CE1 PHE A 20 -13.031 8.264 -4.774 1.00 0.00 C ATOM 344 CE2 PHE A 20 -11.455 10.016 -4.204 1.00 0.00 C ATOM 345 CZ PHE A 20 -12.573 9.579 -4.924 1.00 0.00 C ATOM 0 H PHE A 20 -9.850 5.342 -0.336 1.00 0.00 H new ATOM 0 HA PHE A 20 -11.853 7.586 -0.655 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -9.567 7.287 -1.974 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -10.354 5.926 -2.749 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.725 6.373 -3.790 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -9.931 9.475 -2.781 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.894 7.927 -5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.102 11.030 -4.318 1.00 0.00 H new ATOM 0 HZ PHE A 20 -13.082 10.255 -5.595 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.713 6.140 -1.590 1.00 0.00 N TER 358 NH2 A 21