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 Set 1.1: A 15 HIS : no HD1:sc= 0 K(o=-0.34,f=-1.4) USER MOD Set 1.2: A 19 LYS NZ :NH3+ -151:sc= -0.343 (180deg=-1.87!) USER MOD Set 2.1: A 3 LYS NZ :NH3+ 170:sc= 0.541 (180deg=0.499) USER MOD Set 2.2: A 6 LYS NZ :NH3+ -157:sc= -0.964 (180deg=-0.485) USER MOD Single : A 1 LYS N :NH3+ -149:sc= -0.095 (180deg=-1.4) USER MOD Single : A 1 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.211) 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 16 SER OG : rot 39:sc= 0.285 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -17.443 5.925 -1.179 1.00 0.00 N ATOM 2 CA LYS A 1 -16.452 6.909 -1.704 1.00 0.00 C ATOM 3 C LYS A 1 -15.382 7.203 -0.647 1.00 0.00 C ATOM 4 O LYS A 1 -14.211 7.316 -0.951 1.00 0.00 O ATOM 5 CB LYS A 1 -17.266 8.168 -2.006 1.00 0.00 C ATOM 6 CG LYS A 1 -18.395 7.824 -2.979 1.00 0.00 C ATOM 7 CD LYS A 1 -17.804 7.230 -4.259 1.00 0.00 C ATOM 8 CE LYS A 1 -18.699 7.585 -5.448 1.00 0.00 C ATOM 9 NZ LYS A 1 -19.950 6.807 -5.231 1.00 0.00 N ATOM 0 H1 LYS A 1 -17.811 5.350 -1.964 1.00 0.00 H new ATOM 0 H2 LYS A 1 -16.981 5.305 -0.483 1.00 0.00 H new ATOM 0 H3 LYS A 1 -18.228 6.432 -0.724 1.00 0.00 H new ATOM 0 HA LYS A 1 -15.931 6.537 -2.586 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -17.678 8.577 -1.084 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -16.622 8.936 -2.436 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -19.081 7.113 -2.519 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -18.972 8.718 -3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -16.797 7.616 -4.420 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -17.719 6.147 -4.165 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -18.901 8.656 -5.485 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -18.226 7.317 -6.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -20.489 6.762 -6.119 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -19.710 5.843 -4.922 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -20.525 7.272 -4.500 1.00 0.00 H new ATOM 25 N ALA A 2 -15.774 7.329 0.591 1.00 0.00 N ATOM 26 CA ALA A 2 -14.776 7.619 1.661 1.00 0.00 C ATOM 27 C ALA A 2 -14.012 6.349 2.041 1.00 0.00 C ATOM 28 O ALA A 2 -13.931 5.985 3.197 1.00 0.00 O ATOM 29 CB ALA A 2 -15.596 8.126 2.848 1.00 0.00 C ATOM 0 H ALA A 2 -16.740 7.244 0.908 1.00 0.00 H new ATOM 0 HA ALA A 2 -14.033 8.348 1.338 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -14.929 8.361 3.677 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -16.142 9.023 2.556 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -16.302 7.356 3.158 1.00 0.00 H new ATOM 35 N LYS A 3 -13.444 5.677 1.079 1.00 0.00 N ATOM 36 CA LYS A 3 -12.677 4.437 1.391 1.00 0.00 C ATOM 37 C LYS A 3 -11.718 4.110 0.241 1.00 0.00 C ATOM 38 O LYS A 3 -11.900 4.552 -0.877 1.00 0.00 O ATOM 39 CB LYS A 3 -13.743 3.342 1.581 1.00 0.00 C ATOM 40 CG LYS A 3 -13.956 2.546 0.285 1.00 0.00 C ATOM 41 CD LYS A 3 -14.647 3.432 -0.751 1.00 0.00 C ATOM 42 CE LYS A 3 -14.482 2.814 -2.141 1.00 0.00 C ATOM 43 NZ LYS A 3 -13.849 3.881 -2.965 1.00 0.00 N ATOM 0 H LYS A 3 -13.477 5.931 0.092 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.058 4.536 2.282 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -13.437 2.667 2.380 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -14.684 3.796 1.891 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -12.998 2.196 -0.101 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.561 1.662 0.484 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -15.705 3.534 -0.510 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.218 4.434 -0.733 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -13.858 1.921 -2.104 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -15.444 2.513 -2.556 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.550 3.483 -3.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -14.535 4.646 -3.129 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -13.020 4.260 -2.464 1.00 0.00 H new ATOM 57 N LEU A 4 -10.700 3.341 0.507 1.00 0.00 N ATOM 58 CA LEU A 4 -9.733 2.989 -0.570 1.00 0.00 C ATOM 59 C LEU A 4 -9.352 1.511 -0.470 1.00 0.00 C ATOM 60 O LEU A 4 -8.196 1.149 -0.553 1.00 0.00 O ATOM 61 CB LEU A 4 -8.520 3.881 -0.314 1.00 0.00 C ATOM 62 CG LEU A 4 -8.914 5.342 -0.536 1.00 0.00 C ATOM 63 CD1 LEU A 4 -7.884 6.258 0.124 1.00 0.00 C ATOM 64 CD2 LEU A 4 -8.966 5.634 -2.037 1.00 0.00 C ATOM 0 H LEU A 4 -10.495 2.941 1.423 1.00 0.00 H new ATOM 0 HA LEU A 4 -10.144 3.141 -1.568 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -8.159 3.740 0.705 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -7.704 3.606 -0.983 1.00 0.00 H new ATOM 0 HG LEU A 4 -9.894 5.522 -0.095 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.167 7.298 -0.036 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.847 6.052 1.194 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -6.903 6.078 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -9.247 6.675 -2.196 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.986 5.451 -2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -9.703 4.984 -2.509 1.00 0.00 H new ATOM 76 N PHE A 5 -10.322 0.656 -0.289 1.00 0.00 N ATOM 77 CA PHE A 5 -10.029 -0.802 -0.180 1.00 0.00 C ATOM 78 C PHE A 5 -9.410 -1.318 -1.481 1.00 0.00 C ATOM 79 O PHE A 5 -10.034 -2.033 -2.239 1.00 0.00 O ATOM 80 CB PHE A 5 -11.389 -1.458 0.063 1.00 0.00 C ATOM 81 CG PHE A 5 -11.221 -2.722 0.877 1.00 0.00 C ATOM 82 CD1 PHE A 5 -9.957 -3.312 1.021 1.00 0.00 C ATOM 83 CD2 PHE A 5 -12.337 -3.307 1.486 1.00 0.00 C ATOM 84 CE1 PHE A 5 -9.812 -4.483 1.774 1.00 0.00 C ATOM 85 CE2 PHE A 5 -12.192 -4.478 2.239 1.00 0.00 C ATOM 86 CZ PHE A 5 -10.931 -5.066 2.383 1.00 0.00 C ATOM 0 H PHE A 5 -11.308 0.905 -0.212 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.319 -1.023 0.617 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.047 -0.764 0.586 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.864 -1.691 -0.890 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.095 -2.863 0.551 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.311 -2.854 1.375 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.838 -4.937 1.885 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -13.054 -4.928 2.709 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.820 -5.970 2.964 1.00 0.00 H new ATOM 96 N LYS A 6 -8.184 -0.964 -1.737 1.00 0.00 N ATOM 97 CA LYS A 6 -7.512 -1.433 -2.979 1.00 0.00 C ATOM 98 C LYS A 6 -6.051 -1.768 -2.675 1.00 0.00 C ATOM 99 O LYS A 6 -5.252 -1.979 -3.566 1.00 0.00 O ATOM 100 CB LYS A 6 -7.603 -0.255 -3.951 1.00 0.00 C ATOM 101 CG LYS A 6 -9.038 -0.125 -4.471 1.00 0.00 C ATOM 102 CD LYS A 6 -9.380 1.354 -4.662 1.00 0.00 C ATOM 103 CE LYS A 6 -10.894 1.512 -4.826 1.00 0.00 C ATOM 104 NZ LYS A 6 -11.352 2.172 -3.572 1.00 0.00 N ATOM 0 H LYS A 6 -7.615 -0.367 -1.137 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.972 -2.331 -3.392 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -7.302 0.666 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -6.916 -0.404 -4.784 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.143 -0.658 -5.416 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -9.734 -0.582 -3.767 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.034 1.932 -3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -8.866 1.747 -5.539 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -11.135 2.116 -5.701 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.379 0.545 -4.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.361 1.971 -3.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -10.804 1.807 -2.767 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.211 3.200 -3.649 1.00 0.00 H new ATOM 118 N LYS A 7 -5.696 -1.813 -1.419 1.00 0.00 N ATOM 119 CA LYS A 7 -4.284 -2.128 -1.057 1.00 0.00 C ATOM 120 C LYS A 7 -4.230 -3.158 0.075 1.00 0.00 C ATOM 121 O LYS A 7 -4.984 -3.095 1.025 1.00 0.00 O ATOM 122 CB LYS A 7 -3.691 -0.800 -0.588 1.00 0.00 C ATOM 123 CG LYS A 7 -3.472 0.118 -1.791 1.00 0.00 C ATOM 124 CD LYS A 7 -3.010 1.492 -1.305 1.00 0.00 C ATOM 125 CE LYS A 7 -2.996 2.472 -2.479 1.00 0.00 C ATOM 126 NZ LYS A 7 -3.463 3.765 -1.906 1.00 0.00 N ATOM 0 H LYS A 7 -6.321 -1.646 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.736 -2.554 -1.897 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.361 -0.324 0.128 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.746 -0.974 -0.074 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.727 -0.313 -2.460 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -4.396 0.214 -2.362 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.676 1.855 -0.523 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.014 1.419 -0.867 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.996 2.566 -2.903 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.652 2.136 -3.282 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -3.480 4.489 -2.652 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.420 3.647 -1.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.815 4.063 -1.149 1.00 0.00 H new ATOM 140 N ILE A 8 -3.337 -4.104 -0.020 1.00 0.00 N ATOM 141 CA ILE A 8 -3.218 -5.135 1.043 1.00 0.00 C ATOM 142 C ILE A 8 -1.765 -5.206 1.530 1.00 0.00 C ATOM 143 O ILE A 8 -1.301 -4.336 2.239 1.00 0.00 O ATOM 144 CB ILE A 8 -3.660 -6.432 0.366 1.00 0.00 C ATOM 145 CG1 ILE A 8 -4.987 -6.185 -0.359 1.00 0.00 C ATOM 146 CG2 ILE A 8 -3.834 -7.522 1.426 1.00 0.00 C ATOM 147 CD1 ILE A 8 -5.688 -7.519 -0.638 1.00 0.00 C ATOM 0 H ILE A 8 -2.681 -4.206 -0.795 1.00 0.00 H new ATOM 0 HA ILE A 8 -3.824 -4.924 1.924 1.00 0.00 H new ATOM 0 HB ILE A 8 -2.909 -6.756 -0.355 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -5.629 -5.547 0.248 1.00 0.00 H new ATOM 0 HG13 ILE A 8 -4.807 -5.657 -1.295 1.00 0.00 H new ATOM 0 HG21 ILE A 8 -4.149 -8.449 0.947 1.00 0.00 H new ATOM 0 HG22 ILE A 8 -2.887 -7.684 1.941 1.00 0.00 H new ATOM 0 HG23 ILE A 8 -4.590 -7.211 2.147 1.00 0.00 H new ATOM 0 HD11 ILE A 8 -6.630 -7.334 -1.154 1.00 0.00 H new ATOM 0 HD12 ILE A 8 -5.049 -8.142 -1.263 1.00 0.00 H new ATOM 0 HD13 ILE A 8 -5.884 -8.031 0.304 1.00 0.00 H new ATOM 159 N GLY A 9 -1.038 -6.216 1.150 1.00 0.00 N ATOM 160 CA GLY A 9 0.383 -6.314 1.586 1.00 0.00 C ATOM 161 C GLY A 9 1.284 -5.803 0.464 1.00 0.00 C ATOM 162 O GLY A 9 2.473 -5.622 0.640 1.00 0.00 O ATOM 0 H GLY A 9 -1.364 -6.979 0.557 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.540 -5.728 2.491 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.632 -7.347 1.828 1.00 0.00 H new ATOM 166 N ILE A 10 0.722 -5.569 -0.691 1.00 0.00 N ATOM 167 CA ILE A 10 1.536 -5.068 -1.833 1.00 0.00 C ATOM 168 C ILE A 10 1.561 -3.541 -1.838 1.00 0.00 C ATOM 169 O ILE A 10 2.313 -2.923 -2.565 1.00 0.00 O ATOM 170 CB ILE A 10 0.827 -5.591 -3.081 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.726 -7.122 -3.006 1.00 0.00 C ATOM 172 CG2 ILE A 10 1.610 -5.172 -4.329 1.00 0.00 C ATOM 173 CD1 ILE A 10 2.040 -7.763 -3.463 1.00 0.00 C ATOM 0 H ILE A 10 -0.269 -5.704 -0.892 1.00 0.00 H new ATOM 0 HA ILE A 10 2.572 -5.403 -1.777 1.00 0.00 H new ATOM 0 HB ILE A 10 -0.177 -5.171 -3.137 1.00 0.00 H new ATOM 0 HG12 ILE A 10 0.499 -7.429 -1.985 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -0.094 -7.471 -3.633 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.103 -5.546 -5.219 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.668 -4.084 -4.374 1.00 0.00 H new ATOM 0 HG23 ILE A 10 2.617 -5.587 -4.283 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.955 -8.848 -3.405 1.00 0.00 H new ATOM 0 HD12 ILE A 10 2.249 -7.470 -4.492 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.852 -7.428 -2.818 1.00 0.00 H new ATOM 185 N GLY A 11 0.746 -2.927 -1.029 1.00 0.00 N ATOM 186 CA GLY A 11 0.724 -1.438 -0.985 1.00 0.00 C ATOM 187 C GLY A 11 2.059 -0.940 -0.453 1.00 0.00 C ATOM 188 O GLY A 11 2.667 -0.039 -0.995 1.00 0.00 O ATOM 0 H GLY A 11 0.094 -3.390 -0.396 1.00 0.00 H new ATOM 0 HA2 GLY A 11 0.541 -1.034 -1.981 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.089 -1.092 -0.346 1.00 0.00 H new ATOM 192 N LYS A 12 2.518 -1.537 0.598 1.00 0.00 N ATOM 193 CA LYS A 12 3.825 -1.130 1.184 1.00 0.00 C ATOM 194 C LYS A 12 4.962 -1.860 0.464 1.00 0.00 C ATOM 195 O LYS A 12 6.086 -1.400 0.429 1.00 0.00 O ATOM 196 CB LYS A 12 3.753 -1.555 2.650 1.00 0.00 C ATOM 197 CG LYS A 12 4.561 -0.576 3.501 1.00 0.00 C ATOM 198 CD LYS A 12 4.732 -1.144 4.909 1.00 0.00 C ATOM 199 CE LYS A 12 4.412 -0.059 5.939 1.00 0.00 C ATOM 200 NZ LYS A 12 5.371 -0.294 7.055 1.00 0.00 N ATOM 0 H LYS A 12 2.044 -2.297 1.086 1.00 0.00 H new ATOM 0 HA LYS A 12 4.014 -0.061 1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.716 -1.575 2.984 1.00 0.00 H new ATOM 0 HB3 LYS A 12 4.145 -2.565 2.767 1.00 0.00 H new ATOM 0 HG2 LYS A 12 5.536 -0.402 3.047 1.00 0.00 H new ATOM 0 HG3 LYS A 12 4.054 0.388 3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 12 4.072 -2.000 5.050 1.00 0.00 H new ATOM 0 HD3 LYS A 12 5.752 -1.502 5.047 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.536 0.937 5.515 1.00 0.00 H new ATOM 0 HE3 LYS A 12 3.380 -0.133 6.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 5.214 0.412 7.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 5.225 -1.248 7.443 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 6.345 -0.211 6.699 1.00 0.00 H new ATOM 214 N PHE A 13 4.672 -2.992 -0.116 1.00 0.00 N ATOM 215 CA PHE A 13 5.728 -3.751 -0.842 1.00 0.00 C ATOM 216 C PHE A 13 6.457 -2.834 -1.808 1.00 0.00 C ATOM 217 O PHE A 13 7.628 -2.546 -1.659 1.00 0.00 O ATOM 218 CB PHE A 13 4.974 -4.836 -1.609 1.00 0.00 C ATOM 219 CG PHE A 13 5.954 -5.850 -2.144 1.00 0.00 C ATOM 220 CD1 PHE A 13 6.429 -6.871 -1.313 1.00 0.00 C ATOM 221 CD2 PHE A 13 6.387 -5.770 -3.473 1.00 0.00 C ATOM 222 CE1 PHE A 13 7.338 -7.812 -1.811 1.00 0.00 C ATOM 223 CE2 PHE A 13 7.296 -6.710 -3.971 1.00 0.00 C ATOM 224 CZ PHE A 13 7.771 -7.732 -3.140 1.00 0.00 C ATOM 0 H PHE A 13 3.748 -3.424 -0.118 1.00 0.00 H new ATOM 0 HA PHE A 13 6.476 -4.169 -0.168 1.00 0.00 H new ATOM 0 HB2 PHE A 13 4.252 -5.323 -0.954 1.00 0.00 H new ATOM 0 HB3 PHE A 13 4.411 -4.391 -2.429 1.00 0.00 H new ATOM 0 HD1 PHE A 13 6.094 -6.933 -0.288 1.00 0.00 H new ATOM 0 HD2 PHE A 13 6.019 -4.982 -4.114 1.00 0.00 H new ATOM 0 HE1 PHE A 13 7.705 -8.600 -1.170 1.00 0.00 H new ATOM 0 HE2 PHE A 13 7.631 -6.647 -4.996 1.00 0.00 H new ATOM 0 HZ PHE A 13 8.471 -8.459 -3.524 1.00 0.00 H new ATOM 234 N LEU A 14 5.763 -2.369 -2.794 1.00 0.00 N ATOM 235 CA LEU A 14 6.395 -1.455 -3.785 1.00 0.00 C ATOM 236 C LEU A 14 7.132 -0.344 -3.047 1.00 0.00 C ATOM 237 O LEU A 14 8.056 0.258 -3.558 1.00 0.00 O ATOM 238 CB LEU A 14 5.241 -0.889 -4.610 1.00 0.00 C ATOM 239 CG LEU A 14 4.365 -0.004 -3.723 1.00 0.00 C ATOM 240 CD1 LEU A 14 4.615 1.466 -4.062 1.00 0.00 C ATOM 241 CD2 LEU A 14 2.893 -0.339 -3.970 1.00 0.00 C ATOM 0 H LEU A 14 4.779 -2.579 -2.963 1.00 0.00 H new ATOM 0 HA LEU A 14 7.121 -1.962 -4.421 1.00 0.00 H new ATOM 0 HB2 LEU A 14 5.629 -0.311 -5.449 1.00 0.00 H new ATOM 0 HB3 LEU A 14 4.648 -1.701 -5.030 1.00 0.00 H new ATOM 0 HG LEU A 14 4.610 -0.182 -2.676 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.990 2.097 -3.429 1.00 0.00 H new ATOM 0 HD12 LEU A 14 5.664 1.706 -3.890 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.369 1.645 -5.109 1.00 0.00 H new ATOM 0 HD21 LEU A 14 2.266 0.290 -3.339 1.00 0.00 H new ATOM 0 HD22 LEU A 14 2.650 -0.160 -5.017 1.00 0.00 H new ATOM 0 HD23 LEU A 14 2.713 -1.387 -3.730 1.00 0.00 H new ATOM 253 N HIS A 15 6.732 -0.083 -1.839 1.00 0.00 N ATOM 254 CA HIS A 15 7.405 0.972 -1.039 1.00 0.00 C ATOM 255 C HIS A 15 8.761 0.464 -0.581 1.00 0.00 C ATOM 256 O HIS A 15 9.774 1.118 -0.731 1.00 0.00 O ATOM 257 CB HIS A 15 6.487 1.206 0.156 1.00 0.00 C ATOM 258 CG HIS A 15 6.639 2.624 0.633 1.00 0.00 C ATOM 259 ND1 HIS A 15 7.813 3.089 1.205 1.00 0.00 N ATOM 260 CD2 HIS A 15 5.777 3.692 0.623 1.00 0.00 C ATOM 261 CE1 HIS A 15 7.627 4.386 1.513 1.00 0.00 C ATOM 262 NE2 HIS A 15 6.404 4.804 1.180 1.00 0.00 N ATOM 0 H HIS A 15 5.962 -0.558 -1.367 1.00 0.00 H new ATOM 0 HA HIS A 15 7.572 1.890 -1.602 1.00 0.00 H new ATOM 0 HB2 HIS A 15 5.451 1.014 -0.124 1.00 0.00 H new ATOM 0 HB3 HIS A 15 6.734 0.512 0.959 1.00 0.00 H new ATOM 0 HD2 HIS A 15 4.767 3.673 0.241 1.00 0.00 H new ATOM 0 HE1 HIS A 15 8.376 5.012 1.974 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.013 5.737 1.306 1.00 0.00 H new ATOM 270 N SER A 16 8.781 -0.713 -0.042 1.00 0.00 N ATOM 271 CA SER A 16 10.071 -1.301 0.414 1.00 0.00 C ATOM 272 C SER A 16 10.985 -1.492 -0.794 1.00 0.00 C ATOM 273 O SER A 16 12.180 -1.668 -0.668 1.00 0.00 O ATOM 274 CB SER A 16 9.708 -2.646 1.040 1.00 0.00 C ATOM 275 OG SER A 16 8.583 -3.191 0.365 1.00 0.00 O ATOM 0 H SER A 16 7.960 -1.300 0.106 1.00 0.00 H new ATOM 0 HA SER A 16 10.596 -0.666 1.128 1.00 0.00 H new ATOM 0 HB2 SER A 16 10.553 -3.331 0.973 1.00 0.00 H new ATOM 0 HB3 SER A 16 9.484 -2.518 2.099 1.00 0.00 H new ATOM 0 HG SER A 16 8.662 -3.017 -0.596 1.00 0.00 H new ATOM 281 N ALA A 17 10.422 -1.436 -1.965 1.00 0.00 N ATOM 282 CA ALA A 17 11.238 -1.589 -3.199 1.00 0.00 C ATOM 283 C ALA A 17 11.918 -0.264 -3.504 1.00 0.00 C ATOM 284 O ALA A 17 13.085 -0.202 -3.837 1.00 0.00 O ATOM 285 CB ALA A 17 10.236 -1.945 -4.292 1.00 0.00 C ATOM 0 H ALA A 17 9.425 -1.290 -2.122 1.00 0.00 H new ATOM 0 HA ALA A 17 12.015 -2.348 -3.109 1.00 0.00 H new ATOM 0 HB1 ALA A 17 10.761 -2.075 -5.238 1.00 0.00 H new ATOM 0 HB2 ALA A 17 9.725 -2.872 -4.030 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.504 -1.143 -4.390 1.00 0.00 H new ATOM 291 N LYS A 18 11.187 0.796 -3.363 1.00 0.00 N ATOM 292 CA LYS A 18 11.765 2.143 -3.608 1.00 0.00 C ATOM 293 C LYS A 18 12.730 2.470 -2.473 1.00 0.00 C ATOM 294 O LYS A 18 13.616 3.291 -2.602 1.00 0.00 O ATOM 295 CB LYS A 18 10.569 3.100 -3.607 1.00 0.00 C ATOM 296 CG LYS A 18 11.061 4.543 -3.468 1.00 0.00 C ATOM 297 CD LYS A 18 9.867 5.470 -3.226 1.00 0.00 C ATOM 298 CE LYS A 18 9.652 6.361 -4.452 1.00 0.00 C ATOM 299 NZ LYS A 18 9.351 7.713 -3.901 1.00 0.00 N ATOM 0 H LYS A 18 10.205 0.791 -3.086 1.00 0.00 H new ATOM 0 HA LYS A 18 12.318 2.212 -4.545 1.00 0.00 H new ATOM 0 HB2 LYS A 18 10.000 2.987 -4.530 1.00 0.00 H new ATOM 0 HB3 LYS A 18 9.896 2.855 -2.786 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.767 4.619 -2.641 1.00 0.00 H new ATOM 0 HG3 LYS A 18 11.592 4.845 -4.370 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.971 4.882 -3.030 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.044 6.085 -2.344 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.539 6.382 -5.085 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.830 5.994 -5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.192 8.379 -4.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.498 7.664 -3.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.153 8.040 -3.326 1.00 0.00 H new ATOM 313 N LYS A 19 12.562 1.806 -1.367 1.00 0.00 N ATOM 314 CA LYS A 19 13.468 2.034 -0.203 1.00 0.00 C ATOM 315 C LYS A 19 14.701 1.147 -0.334 1.00 0.00 C ATOM 316 O LYS A 19 15.712 1.359 0.307 1.00 0.00 O ATOM 317 CB LYS A 19 12.655 1.631 1.028 1.00 0.00 C ATOM 318 CG LYS A 19 11.506 2.616 1.228 1.00 0.00 C ATOM 319 CD LYS A 19 11.676 3.334 2.569 1.00 0.00 C ATOM 320 CE LYS A 19 11.504 2.329 3.710 1.00 0.00 C ATOM 321 NZ LYS A 19 10.160 1.727 3.491 1.00 0.00 N ATOM 0 H LYS A 19 11.832 1.110 -1.215 1.00 0.00 H new ATOM 0 HA LYS A 19 13.809 3.067 -0.140 1.00 0.00 H new ATOM 0 HB2 LYS A 19 12.264 0.621 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 19 13.295 1.619 1.911 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.489 3.341 0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.552 2.088 1.204 1.00 0.00 H new ATOM 0 HD2 LYS A 19 12.661 3.797 2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 19 10.942 4.134 2.661 1.00 0.00 H new ATOM 0 HE2 LYS A 19 12.285 1.569 3.688 1.00 0.00 H new ATOM 0 HE3 LYS A 19 11.563 2.820 4.681 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 9.757 1.435 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.534 2.428 3.044 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.248 0.897 2.871 1.00 0.00 H new ATOM 335 N PHE A 20 14.609 0.145 -1.155 1.00 0.00 N ATOM 336 CA PHE A 20 15.753 -0.786 -1.339 1.00 0.00 C ATOM 337 C PHE A 20 16.439 -0.531 -2.682 1.00 0.00 C ATOM 338 O PHE A 20 16.370 -1.343 -3.582 1.00 0.00 O ATOM 339 CB PHE A 20 15.115 -2.172 -1.316 1.00 0.00 C ATOM 340 CG PHE A 20 16.112 -3.181 -0.806 1.00 0.00 C ATOM 341 CD1 PHE A 20 16.589 -3.092 0.506 1.00 0.00 C ATOM 342 CD2 PHE A 20 16.556 -4.205 -1.647 1.00 0.00 C ATOM 343 CE1 PHE A 20 17.514 -4.033 0.978 1.00 0.00 C ATOM 344 CE2 PHE A 20 17.481 -5.145 -1.177 1.00 0.00 C ATOM 345 CZ PHE A 20 17.960 -5.059 0.136 1.00 0.00 C ATOM 0 H PHE A 20 13.783 -0.072 -1.713 1.00 0.00 H new ATOM 0 HA PHE A 20 16.519 -0.667 -0.573 1.00 0.00 H new ATOM 0 HB2 PHE A 20 14.231 -2.166 -0.679 1.00 0.00 H new ATOM 0 HB3 PHE A 20 14.784 -2.447 -2.317 1.00 0.00 H new ATOM 0 HD1 PHE A 20 16.245 -2.299 1.154 1.00 0.00 H new ATOM 0 HD2 PHE A 20 16.186 -4.271 -2.659 1.00 0.00 H new ATOM 0 HE1 PHE A 20 17.883 -3.967 1.991 1.00 0.00 H new ATOM 0 HE2 PHE A 20 17.825 -5.936 -1.827 1.00 0.00 H new ATOM 0 HZ PHE A 20 18.673 -5.784 0.499 1.00 0.00 H new HETATM 355 N NH2 A 21 17.111 0.574 -2.854 1.00 0.00 N TER 358 NH2 A 21