USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 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+ -155:sc= -0.0847 (180deg=-1.11) USER MOD Single : A 1 LYS NZ :NH3+ -149:sc= -0.019 (180deg=-0.0381) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 X(o=0,f=0) 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 21.598 0.563 1.422 1.00 0.00 N ATOM 2 CA LYS A 1 21.608 1.001 2.848 1.00 0.00 C ATOM 3 C LYS A 1 20.392 1.886 3.133 1.00 0.00 C ATOM 4 O LYS A 1 20.249 2.959 2.581 1.00 0.00 O ATOM 5 CB LYS A 1 22.903 1.799 3.010 1.00 0.00 C ATOM 6 CG LYS A 1 24.094 0.930 2.599 1.00 0.00 C ATOM 7 CD LYS A 1 25.400 1.643 2.961 1.00 0.00 C ATOM 8 CE LYS A 1 26.002 2.275 1.701 1.00 0.00 C ATOM 9 NZ LYS A 1 25.587 3.709 1.739 1.00 0.00 N ATOM 0 H1 LYS A 1 22.129 -0.326 1.328 1.00 0.00 H new ATOM 0 H2 LYS A 1 20.617 0.414 1.111 1.00 0.00 H new ATOM 0 H3 LYS A 1 22.041 1.295 0.831 1.00 0.00 H new ATOM 0 HA LYS A 1 21.561 0.160 3.540 1.00 0.00 H new ATOM 0 HB2 LYS A 1 22.867 2.699 2.396 1.00 0.00 H new ATOM 0 HB3 LYS A 1 23.016 2.123 4.045 1.00 0.00 H new ATOM 0 HG2 LYS A 1 24.043 -0.035 3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 1 24.061 0.733 1.528 1.00 0.00 H new ATOM 0 HD2 LYS A 1 25.212 2.411 3.712 1.00 0.00 H new ATOM 0 HD3 LYS A 1 26.104 0.935 3.398 1.00 0.00 H new ATOM 0 HE2 LYS A 1 27.088 2.180 1.695 1.00 0.00 H new ATOM 0 HE3 LYS A 1 25.634 1.783 0.801 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 25.478 4.065 0.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 24.681 3.795 2.243 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 26.312 4.267 2.233 1.00 0.00 H new ATOM 25 N ALA A 2 19.514 1.444 3.989 1.00 0.00 N ATOM 26 CA ALA A 2 18.307 2.260 4.307 1.00 0.00 C ATOM 27 C ALA A 2 17.569 2.637 3.018 1.00 0.00 C ATOM 28 O ALA A 2 17.791 3.688 2.452 1.00 0.00 O ATOM 29 CB ALA A 2 18.846 3.512 4.999 1.00 0.00 C ATOM 0 H ALA A 2 19.579 0.554 4.483 1.00 0.00 H new ATOM 0 HA ALA A 2 17.598 1.720 4.934 1.00 0.00 H new ATOM 0 HB1 ALA A 2 18.016 4.166 5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 2 19.386 3.225 5.901 1.00 0.00 H new ATOM 0 HB3 ALA A 2 19.521 4.039 4.324 1.00 0.00 H new ATOM 35 N LYS A 3 16.694 1.789 2.552 1.00 0.00 N ATOM 36 CA LYS A 3 15.944 2.102 1.300 1.00 0.00 C ATOM 37 C LYS A 3 15.035 0.928 0.927 1.00 0.00 C ATOM 38 O LYS A 3 15.460 -0.210 0.892 1.00 0.00 O ATOM 39 CB LYS A 3 17.023 2.312 0.235 1.00 0.00 C ATOM 40 CG LYS A 3 16.378 2.343 -1.151 1.00 0.00 C ATOM 41 CD LYS A 3 16.570 3.728 -1.773 1.00 0.00 C ATOM 42 CE LYS A 3 15.905 3.767 -3.153 1.00 0.00 C ATOM 43 NZ LYS A 3 16.052 5.176 -3.621 1.00 0.00 N ATOM 0 H LYS A 3 16.465 0.893 2.983 1.00 0.00 H new ATOM 0 HA LYS A 3 15.304 2.978 1.405 1.00 0.00 H new ATOM 0 HB2 LYS A 3 17.554 3.245 0.421 1.00 0.00 H new ATOM 0 HB3 LYS A 3 17.760 1.510 0.286 1.00 0.00 H new ATOM 0 HG2 LYS A 3 16.826 1.581 -1.789 1.00 0.00 H new ATOM 0 HG3 LYS A 3 15.316 2.111 -1.075 1.00 0.00 H new ATOM 0 HD2 LYS A 3 16.136 4.491 -1.127 1.00 0.00 H new ATOM 0 HD3 LYS A 3 17.633 3.953 -1.863 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.386 3.072 -3.841 1.00 0.00 H new ATOM 0 HE3 LYS A 3 14.855 3.480 -3.092 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.619 5.277 -4.561 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 15.578 5.815 -2.951 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.062 5.420 -3.677 1.00 0.00 H new ATOM 57 N LEU A 4 13.785 1.191 0.651 1.00 0.00 N ATOM 58 CA LEU A 4 12.857 0.081 0.287 1.00 0.00 C ATOM 59 C LEU A 4 11.471 0.631 -0.072 1.00 0.00 C ATOM 60 O LEU A 4 10.459 0.092 0.330 1.00 0.00 O ATOM 61 CB LEU A 4 12.775 -0.790 1.543 1.00 0.00 C ATOM 62 CG LEU A 4 11.976 -0.057 2.623 1.00 0.00 C ATOM 63 CD1 LEU A 4 10.718 -0.857 2.961 1.00 0.00 C ATOM 64 CD2 LEU A 4 12.835 0.093 3.881 1.00 0.00 C ATOM 0 H LEU A 4 13.368 2.122 0.662 1.00 0.00 H new ATOM 0 HA LEU A 4 13.207 -0.477 -0.581 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.299 -1.742 1.307 1.00 0.00 H new ATOM 0 HB3 LEU A 4 13.777 -1.016 1.908 1.00 0.00 H new ATOM 0 HG LEU A 4 11.692 0.929 2.255 1.00 0.00 H new ATOM 0 HD11 LEU A 4 10.150 -0.334 3.730 1.00 0.00 H new ATOM 0 HD12 LEU A 4 10.104 -0.965 2.067 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.002 -1.844 3.327 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.266 0.615 4.650 1.00 0.00 H new ATOM 0 HD22 LEU A 4 13.120 -0.893 4.247 1.00 0.00 H new ATOM 0 HD23 LEU A 4 13.732 0.664 3.643 1.00 0.00 H new ATOM 76 N PHE A 5 11.414 1.696 -0.826 1.00 0.00 N ATOM 77 CA PHE A 5 10.086 2.268 -1.204 1.00 0.00 C ATOM 78 C PHE A 5 9.562 1.599 -2.472 1.00 0.00 C ATOM 79 O PHE A 5 9.344 2.232 -3.486 1.00 0.00 O ATOM 80 CB PHE A 5 10.338 3.760 -1.437 1.00 0.00 C ATOM 81 CG PHE A 5 9.034 4.449 -1.760 1.00 0.00 C ATOM 82 CD1 PHE A 5 8.190 4.869 -0.726 1.00 0.00 C ATOM 83 CD2 PHE A 5 8.666 4.665 -3.094 1.00 0.00 C ATOM 84 CE1 PHE A 5 6.980 5.506 -1.025 1.00 0.00 C ATOM 85 CE2 PHE A 5 7.456 5.301 -3.393 1.00 0.00 C ATOM 86 CZ PHE A 5 6.611 5.720 -2.358 1.00 0.00 C ATOM 0 H PHE A 5 12.224 2.194 -1.196 1.00 0.00 H new ATOM 0 HA PHE A 5 9.335 2.105 -0.431 1.00 0.00 H new ATOM 0 HB2 PHE A 5 10.787 4.206 -0.550 1.00 0.00 H new ATOM 0 HB3 PHE A 5 11.045 3.896 -2.255 1.00 0.00 H new ATOM 0 HD1 PHE A 5 8.472 4.702 0.303 1.00 0.00 H new ATOM 0 HD2 PHE A 5 9.317 4.340 -3.893 1.00 0.00 H new ATOM 0 HE1 PHE A 5 6.331 5.833 -0.226 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.174 5.469 -4.422 1.00 0.00 H new ATOM 0 HZ PHE A 5 5.675 6.208 -2.588 1.00 0.00 H new ATOM 96 N LYS A 6 9.343 0.323 -2.407 1.00 0.00 N ATOM 97 CA LYS A 6 8.812 -0.410 -3.583 1.00 0.00 C ATOM 98 C LYS A 6 8.059 -1.642 -3.090 1.00 0.00 C ATOM 99 O LYS A 6 7.877 -2.606 -3.807 1.00 0.00 O ATOM 100 CB LYS A 6 10.041 -0.799 -4.411 1.00 0.00 C ATOM 101 CG LYS A 6 10.766 -1.974 -3.750 1.00 0.00 C ATOM 102 CD LYS A 6 10.654 -3.207 -4.648 1.00 0.00 C ATOM 103 CE LYS A 6 11.524 -3.013 -5.894 1.00 0.00 C ATOM 104 NZ LYS A 6 11.627 -4.367 -6.508 1.00 0.00 N ATOM 0 H LYS A 6 9.510 -0.252 -1.581 1.00 0.00 H new ATOM 0 HA LYS A 6 8.118 0.181 -4.182 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.738 -1.070 -5.422 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.716 0.053 -4.498 1.00 0.00 H new ATOM 0 HG2 LYS A 6 11.814 -1.724 -3.586 1.00 0.00 H new ATOM 0 HG3 LYS A 6 10.331 -2.181 -2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.973 -4.096 -4.104 1.00 0.00 H new ATOM 0 HD3 LYS A 6 9.615 -3.366 -4.938 1.00 0.00 H new ATOM 0 HE2 LYS A 6 11.072 -2.300 -6.584 1.00 0.00 H new ATOM 0 HE3 LYS A 6 12.507 -2.623 -5.632 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.209 -4.315 -7.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.067 -5.023 -5.831 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 10.676 -4.710 -6.754 1.00 0.00 H new ATOM 118 N LYS A 7 7.623 -1.614 -1.857 1.00 0.00 N ATOM 119 CA LYS A 7 6.879 -2.785 -1.305 1.00 0.00 C ATOM 120 C LYS A 7 6.263 -2.448 0.056 1.00 0.00 C ATOM 121 O LYS A 7 6.957 -2.283 1.039 1.00 0.00 O ATOM 122 CB LYS A 7 7.930 -3.882 -1.148 1.00 0.00 C ATOM 123 CG LYS A 7 7.269 -5.138 -0.581 1.00 0.00 C ATOM 124 CD LYS A 7 7.162 -6.195 -1.680 1.00 0.00 C ATOM 125 CE LYS A 7 8.116 -7.349 -1.368 1.00 0.00 C ATOM 126 NZ LYS A 7 9.438 -6.912 -1.901 1.00 0.00 N ATOM 0 H LYS A 7 7.749 -0.835 -1.211 1.00 0.00 H new ATOM 0 HA LYS A 7 6.058 -3.085 -1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 7 8.389 -4.102 -2.112 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.727 -3.546 -0.485 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.853 -5.524 0.255 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.279 -4.898 -0.194 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.138 -6.563 -1.748 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.408 -5.756 -2.647 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.166 -7.541 -0.296 1.00 0.00 H new ATOM 0 HE3 LYS A 7 7.785 -8.273 -1.842 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.146 -7.653 -1.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 9.361 -6.744 -2.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.730 -6.034 -1.427 1.00 0.00 H new ATOM 140 N ILE A 8 4.962 -2.350 0.121 1.00 0.00 N ATOM 141 CA ILE A 8 4.304 -2.030 1.419 1.00 0.00 C ATOM 142 C ILE A 8 3.174 -3.023 1.708 1.00 0.00 C ATOM 143 O ILE A 8 2.574 -3.006 2.764 1.00 0.00 O ATOM 144 CB ILE A 8 3.736 -0.624 1.240 1.00 0.00 C ATOM 145 CG1 ILE A 8 4.782 0.266 0.556 1.00 0.00 C ATOM 146 CG2 ILE A 8 3.376 -0.048 2.612 1.00 0.00 C ATOM 147 CD1 ILE A 8 4.432 1.741 0.767 1.00 0.00 C ATOM 0 H ILE A 8 4.328 -2.478 -0.668 1.00 0.00 H new ATOM 0 HA ILE A 8 5.002 -2.090 2.254 1.00 0.00 H new ATOM 0 HB ILE A 8 2.841 -0.663 0.619 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.771 0.057 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 8 4.821 0.042 -0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.970 0.956 2.490 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.632 -0.685 3.090 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.270 -0.005 3.234 1.00 0.00 H new ATOM 0 HD11 ILE A 8 5.180 2.366 0.278 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.451 1.947 0.339 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.416 1.962 1.834 1.00 0.00 H new ATOM 159 N GLY A 9 2.876 -3.884 0.776 1.00 0.00 N ATOM 160 CA GLY A 9 1.783 -4.871 0.993 1.00 0.00 C ATOM 161 C GLY A 9 0.489 -4.332 0.390 1.00 0.00 C ATOM 162 O GLY A 9 -0.157 -3.465 0.944 1.00 0.00 O ATOM 0 H GLY A 9 3.343 -3.947 -0.128 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.042 -5.825 0.533 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.651 -5.056 2.059 1.00 0.00 H new ATOM 166 N ILE A 10 0.110 -4.840 -0.744 1.00 0.00 N ATOM 167 CA ILE A 10 -1.144 -4.364 -1.397 1.00 0.00 C ATOM 168 C ILE A 10 -2.361 -5.056 -0.783 1.00 0.00 C ATOM 169 O ILE A 10 -3.491 -4.748 -1.105 1.00 0.00 O ATOM 170 CB ILE A 10 -0.999 -4.756 -2.864 1.00 0.00 C ATOM 171 CG1 ILE A 10 0.371 -4.308 -3.380 1.00 0.00 C ATOM 172 CG2 ILE A 10 -2.100 -4.082 -3.684 1.00 0.00 C ATOM 173 CD1 ILE A 10 0.448 -2.780 -3.371 1.00 0.00 C ATOM 0 H ILE A 10 0.614 -5.567 -1.252 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.290 -3.291 -1.269 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.086 -5.838 -2.961 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.161 -4.726 -2.755 1.00 0.00 H new ATOM 0 HG13 ILE A 10 0.531 -4.684 -4.390 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -1.996 -4.362 -4.732 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -3.075 -4.403 -3.317 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.015 -3.000 -3.588 1.00 0.00 H new ATOM 0 HD11 ILE A 10 1.424 -2.463 -3.739 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -0.332 -2.373 -4.014 1.00 0.00 H new ATOM 0 HD13 ILE A 10 0.307 -2.415 -2.354 1.00 0.00 H new ATOM 185 N GLY A 11 -2.140 -5.990 0.095 1.00 0.00 N ATOM 186 CA GLY A 11 -3.285 -6.704 0.726 1.00 0.00 C ATOM 187 C GLY A 11 -4.221 -5.692 1.375 1.00 0.00 C ATOM 188 O GLY A 11 -5.428 -5.834 1.352 1.00 0.00 O ATOM 0 H GLY A 11 -1.216 -6.292 0.405 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -3.823 -7.284 -0.024 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.920 -7.409 1.473 1.00 0.00 H new ATOM 192 N LYS A 12 -3.669 -4.673 1.952 1.00 0.00 N ATOM 193 CA LYS A 12 -4.512 -3.635 2.610 1.00 0.00 C ATOM 194 C LYS A 12 -4.961 -2.590 1.587 1.00 0.00 C ATOM 195 O LYS A 12 -5.879 -1.830 1.824 1.00 0.00 O ATOM 196 CB LYS A 12 -3.612 -3.005 3.673 1.00 0.00 C ATOM 197 CG LYS A 12 -3.912 -3.639 5.034 1.00 0.00 C ATOM 198 CD LYS A 12 -2.598 -3.981 5.738 1.00 0.00 C ATOM 199 CE LYS A 12 -2.517 -3.225 7.067 1.00 0.00 C ATOM 200 NZ LYS A 12 -1.476 -2.180 6.853 1.00 0.00 N ATOM 0 H LYS A 12 -2.664 -4.508 2.000 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.418 -4.055 3.047 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -2.564 -3.154 3.413 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -3.780 -1.929 3.716 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.497 -2.952 5.646 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -4.512 -4.540 4.903 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.537 -5.055 5.914 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.753 -3.713 5.103 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.477 -2.779 7.326 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.244 -3.892 7.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -1.363 -1.619 7.722 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.572 -2.635 6.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -1.766 -1.556 6.073 1.00 0.00 H new ATOM 214 N PHE A 13 -4.327 -2.550 0.446 1.00 0.00 N ATOM 215 CA PHE A 13 -4.727 -1.561 -0.593 1.00 0.00 C ATOM 216 C PHE A 13 -6.199 -1.739 -0.924 1.00 0.00 C ATOM 217 O PHE A 13 -6.978 -0.808 -0.914 1.00 0.00 O ATOM 218 CB PHE A 13 -3.866 -1.902 -1.807 1.00 0.00 C ATOM 219 CG PHE A 13 -3.768 -0.702 -2.719 1.00 0.00 C ATOM 220 CD1 PHE A 13 -2.860 0.322 -2.432 1.00 0.00 C ATOM 221 CD2 PHE A 13 -4.585 -0.616 -3.854 1.00 0.00 C ATOM 222 CE1 PHE A 13 -2.767 1.433 -3.278 1.00 0.00 C ATOM 223 CE2 PHE A 13 -4.493 0.496 -4.700 1.00 0.00 C ATOM 224 CZ PHE A 13 -3.584 1.520 -4.412 1.00 0.00 C ATOM 0 H PHE A 13 -3.550 -3.159 0.190 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.587 -0.530 -0.269 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -2.871 -2.207 -1.484 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.299 -2.745 -2.346 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -2.230 0.255 -1.557 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.286 -1.407 -4.076 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -2.065 2.223 -3.056 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -5.123 0.563 -5.574 1.00 0.00 H new ATOM 0 HZ PHE A 13 -3.512 2.378 -5.064 1.00 0.00 H new ATOM 234 N LEU A 14 -6.573 -2.942 -1.209 1.00 0.00 N ATOM 235 CA LEU A 14 -7.995 -3.230 -1.540 1.00 0.00 C ATOM 236 C LEU A 14 -8.899 -2.712 -0.426 1.00 0.00 C ATOM 237 O LEU A 14 -10.082 -2.510 -0.611 1.00 0.00 O ATOM 238 CB LEU A 14 -8.083 -4.752 -1.645 1.00 0.00 C ATOM 239 CG LEU A 14 -7.992 -5.171 -3.113 1.00 0.00 C ATOM 240 CD1 LEU A 14 -7.757 -6.680 -3.197 1.00 0.00 C ATOM 241 CD2 LEU A 14 -9.300 -4.821 -3.826 1.00 0.00 C ATOM 0 H LEU A 14 -5.953 -3.752 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 14 -8.314 -2.747 -2.463 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.277 -5.213 -1.074 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -9.021 -5.103 -1.214 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.165 -4.645 -3.590 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.692 -6.980 -4.243 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.827 -6.932 -2.688 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -8.585 -7.204 -2.720 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -9.235 -5.120 -4.872 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -10.127 -5.347 -3.349 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -9.471 -3.746 -3.765 1.00 0.00 H new ATOM 253 N HIS A 15 -8.346 -2.489 0.728 1.00 0.00 N ATOM 254 CA HIS A 15 -9.165 -1.975 1.856 1.00 0.00 C ATOM 255 C HIS A 15 -9.289 -0.464 1.755 1.00 0.00 C ATOM 256 O HIS A 15 -10.370 0.090 1.787 1.00 0.00 O ATOM 257 CB HIS A 15 -8.397 -2.371 3.115 1.00 0.00 C ATOM 258 CG HIS A 15 -9.362 -2.582 4.251 1.00 0.00 C ATOM 259 ND1 HIS A 15 -9.563 -1.629 5.239 1.00 0.00 N ATOM 260 CD2 HIS A 15 -10.187 -3.631 4.570 1.00 0.00 C ATOM 261 CE1 HIS A 15 -10.478 -2.121 6.096 1.00 0.00 C ATOM 262 NE2 HIS A 15 -10.891 -3.338 5.735 1.00 0.00 N ATOM 0 H HIS A 15 -7.360 -2.640 0.940 1.00 0.00 H new ATOM 0 HA HIS A 15 -10.177 -2.380 1.857 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.828 -3.283 2.934 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -7.679 -1.593 3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -10.277 -4.546 4.003 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -10.834 -1.595 6.969 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -11.575 -3.927 6.210 1.00 0.00 H new ATOM 270 N SER A 16 -8.190 0.204 1.621 1.00 0.00 N ATOM 271 CA SER A 16 -8.236 1.687 1.503 1.00 0.00 C ATOM 272 C SER A 16 -8.925 2.069 0.198 1.00 0.00 C ATOM 273 O SER A 16 -9.465 3.148 0.052 1.00 0.00 O ATOM 274 CB SER A 16 -6.778 2.141 1.509 1.00 0.00 C ATOM 275 OG SER A 16 -6.138 1.648 2.678 1.00 0.00 O ATOM 0 H SER A 16 -7.257 -0.207 1.587 1.00 0.00 H new ATOM 0 HA SER A 16 -8.795 2.157 2.312 1.00 0.00 H new ATOM 0 HB2 SER A 16 -6.267 1.774 0.619 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.724 3.229 1.482 1.00 0.00 H new ATOM 0 HG SER A 16 -5.201 1.936 2.684 1.00 0.00 H new ATOM 281 N ALA A 17 -8.928 1.173 -0.741 1.00 0.00 N ATOM 282 CA ALA A 17 -9.601 1.457 -2.034 1.00 0.00 C ATOM 283 C ALA A 17 -11.099 1.284 -1.854 1.00 0.00 C ATOM 284 O ALA A 17 -11.896 2.032 -2.385 1.00 0.00 O ATOM 285 CB ALA A 17 -9.043 0.430 -3.017 1.00 0.00 C ATOM 0 H ALA A 17 -8.493 0.253 -0.670 1.00 0.00 H new ATOM 0 HA ALA A 17 -9.427 2.471 -2.393 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.497 0.580 -3.997 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.963 0.551 -3.095 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.271 -0.575 -2.662 1.00 0.00 H new ATOM 291 N LYS A 18 -11.482 0.321 -1.075 1.00 0.00 N ATOM 292 CA LYS A 18 -12.931 0.119 -0.820 1.00 0.00 C ATOM 293 C LYS A 18 -13.416 1.228 0.110 1.00 0.00 C ATOM 294 O LYS A 18 -14.599 1.408 0.325 1.00 0.00 O ATOM 295 CB LYS A 18 -13.052 -1.254 -0.156 1.00 0.00 C ATOM 296 CG LYS A 18 -13.837 -2.190 -1.078 1.00 0.00 C ATOM 297 CD LYS A 18 -14.588 -3.231 -0.244 1.00 0.00 C ATOM 298 CE LYS A 18 -15.927 -3.552 -0.915 1.00 0.00 C ATOM 299 NZ LYS A 18 -15.805 -4.969 -1.358 1.00 0.00 N ATOM 0 H LYS A 18 -10.859 -0.335 -0.604 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.534 0.155 -1.727 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.062 -1.665 0.041 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.557 -1.163 0.806 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -14.542 -1.616 -1.680 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.158 -2.687 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.990 -4.137 -0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -14.756 -2.853 0.764 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -16.757 -3.426 -0.220 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -16.114 -2.889 -1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -16.685 -5.263 -1.828 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -15.011 -5.057 -2.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.634 -5.577 -0.532 1.00 0.00 H new ATOM 313 N LYS A 19 -12.497 1.986 0.647 1.00 0.00 N ATOM 314 CA LYS A 19 -12.880 3.106 1.546 1.00 0.00 C ATOM 315 C LYS A 19 -13.271 4.309 0.700 1.00 0.00 C ATOM 316 O LYS A 19 -14.045 5.154 1.105 1.00 0.00 O ATOM 317 CB LYS A 19 -11.620 3.408 2.356 1.00 0.00 C ATOM 318 CG LYS A 19 -11.945 3.369 3.849 1.00 0.00 C ATOM 319 CD LYS A 19 -12.986 4.440 4.173 1.00 0.00 C ATOM 320 CE LYS A 19 -12.336 5.550 5.002 1.00 0.00 C ATOM 321 NZ LYS A 19 -13.469 6.405 5.454 1.00 0.00 N ATOM 0 H LYS A 19 -11.494 1.874 0.499 1.00 0.00 H new ATOM 0 HA LYS A 19 -13.725 2.866 2.192 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -10.844 2.679 2.124 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -11.228 4.388 2.085 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -12.323 2.384 4.124 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -11.040 3.538 4.433 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -13.397 4.853 3.252 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -13.817 4.000 4.724 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -11.788 5.140 5.850 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -11.623 6.121 4.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -13.103 7.190 6.030 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -13.968 6.787 4.625 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -14.128 5.836 6.023 1.00 0.00 H new ATOM 335 N PHE A 20 -12.737 4.380 -0.481 1.00 0.00 N ATOM 336 CA PHE A 20 -13.064 5.516 -1.383 1.00 0.00 C ATOM 337 C PHE A 20 -13.766 4.999 -2.642 1.00 0.00 C ATOM 338 O PHE A 20 -13.537 3.885 -3.069 1.00 0.00 O ATOM 339 CB PHE A 20 -11.713 6.138 -1.732 1.00 0.00 C ATOM 340 CG PHE A 20 -11.919 7.547 -2.223 1.00 0.00 C ATOM 341 CD1 PHE A 20 -12.200 8.573 -1.313 1.00 0.00 C ATOM 342 CD2 PHE A 20 -11.828 7.828 -3.590 1.00 0.00 C ATOM 343 CE1 PHE A 20 -12.389 9.883 -1.773 1.00 0.00 C ATOM 344 CE2 PHE A 20 -12.015 9.137 -4.051 1.00 0.00 C ATOM 345 CZ PHE A 20 -12.296 10.164 -3.142 1.00 0.00 C ATOM 0 H PHE A 20 -12.084 3.697 -0.865 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.736 6.239 -0.921 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.064 6.138 -0.856 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -11.215 5.544 -2.498 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.271 8.355 -0.258 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -11.613 7.035 -4.291 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -12.606 10.676 -1.072 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -11.943 9.354 -5.106 1.00 0.00 H new ATOM 0 HZ PHE A 20 -12.441 11.174 -3.497 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.622 5.766 -3.259 1.00 0.00 N TER 358 NH2 A 21