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+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -145:sc= -0.0445 (180deg=-0.902) 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+ 168:sc= 0 (180deg=-0.124) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -149:sc= -0.346 (180deg=-1.99!) USER MOD Single : A 19 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.638) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -2.334 -4.388 7.258 1.00 0.00 N ATOM 2 CA LYS A 1 -0.936 -3.883 7.394 1.00 0.00 C ATOM 3 C LYS A 1 -0.301 -3.713 6.008 1.00 0.00 C ATOM 4 O LYS A 1 -0.520 -2.724 5.338 1.00 0.00 O ATOM 5 CB LYS A 1 -0.200 -4.949 8.211 1.00 0.00 C ATOM 6 CG LYS A 1 1.248 -4.506 8.435 1.00 0.00 C ATOM 7 CD LYS A 1 1.601 -4.634 9.919 1.00 0.00 C ATOM 8 CE LYS A 1 2.689 -5.696 10.097 1.00 0.00 C ATOM 9 NZ LYS A 1 2.092 -6.954 9.570 1.00 0.00 N ATOM 0 H1 LYS A 1 -2.756 -4.500 8.202 1.00 0.00 H new ATOM 0 H2 LYS A 1 -2.896 -3.709 6.706 1.00 0.00 H new ATOM 0 H3 LYS A 1 -2.325 -5.307 6.771 1.00 0.00 H new ATOM 0 HA LYS A 1 -0.892 -2.909 7.881 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -0.699 -5.098 9.169 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -0.223 -5.905 7.687 1.00 0.00 H new ATOM 0 HG2 LYS A 1 1.923 -5.118 7.836 1.00 0.00 H new ATOM 0 HG3 LYS A 1 1.378 -3.474 8.108 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.948 -3.675 10.305 1.00 0.00 H new ATOM 0 HD3 LYS A 1 0.715 -4.907 10.492 1.00 0.00 H new ATOM 0 HE2 LYS A 1 3.593 -5.429 9.550 1.00 0.00 H new ATOM 0 HE3 LYS A 1 2.970 -5.801 11.145 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 2.430 -7.761 10.132 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 1.055 -6.899 9.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 2.373 -7.082 8.577 1.00 0.00 H new ATOM 25 N ALA A 2 0.478 -4.666 5.566 1.00 0.00 N ATOM 26 CA ALA A 2 1.112 -4.542 4.221 1.00 0.00 C ATOM 27 C ALA A 2 2.005 -5.753 3.939 1.00 0.00 C ATOM 28 O ALA A 2 3.064 -5.905 4.517 1.00 0.00 O ATOM 29 CB ALA A 2 1.946 -3.262 4.287 1.00 0.00 C ATOM 0 H ALA A 2 0.701 -5.521 6.076 1.00 0.00 H new ATOM 0 HA ALA A 2 0.372 -4.503 3.422 1.00 0.00 H new ATOM 0 HB1 ALA A 2 2.445 -3.103 3.331 1.00 0.00 H new ATOM 0 HB2 ALA A 2 1.295 -2.414 4.503 1.00 0.00 H new ATOM 0 HB3 ALA A 2 2.694 -3.355 5.075 1.00 0.00 H new ATOM 35 N LYS A 3 1.586 -6.613 3.050 1.00 0.00 N ATOM 36 CA LYS A 3 2.406 -7.815 2.722 1.00 0.00 C ATOM 37 C LYS A 3 2.439 -8.025 1.207 1.00 0.00 C ATOM 38 O LYS A 3 1.804 -7.305 0.460 1.00 0.00 O ATOM 39 CB LYS A 3 1.689 -8.975 3.409 1.00 0.00 C ATOM 40 CG LYS A 3 2.045 -8.981 4.896 1.00 0.00 C ATOM 41 CD LYS A 3 1.496 -10.249 5.546 1.00 0.00 C ATOM 42 CE LYS A 3 2.189 -11.471 4.942 1.00 0.00 C ATOM 43 NZ LYS A 3 2.814 -12.168 6.100 1.00 0.00 N ATOM 0 H LYS A 3 0.709 -6.535 2.535 1.00 0.00 H new ATOM 0 HA LYS A 3 3.440 -7.721 3.054 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.611 -8.877 3.282 1.00 0.00 H new ATOM 0 HB3 LYS A 3 1.980 -9.920 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 3 3.127 -8.934 5.022 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.629 -8.100 5.384 1.00 0.00 H new ATOM 0 HD2 LYS A 3 1.661 -10.219 6.623 1.00 0.00 H new ATOM 0 HD3 LYS A 3 0.419 -10.314 5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 3 1.476 -12.117 4.430 1.00 0.00 H new ATOM 0 HE3 LYS A 3 2.938 -11.177 4.206 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 3.310 -13.019 5.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 3.493 -11.531 6.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 2.076 -12.441 6.780 1.00 0.00 H new ATOM 57 N LEU A 4 3.176 -8.998 0.740 1.00 0.00 N ATOM 58 CA LEU A 4 3.239 -9.232 -0.733 1.00 0.00 C ATOM 59 C LEU A 4 3.178 -10.731 -1.049 1.00 0.00 C ATOM 60 O LEU A 4 3.896 -11.219 -1.899 1.00 0.00 O ATOM 61 CB LEU A 4 4.582 -8.652 -1.187 1.00 0.00 C ATOM 62 CG LEU A 4 4.860 -7.342 -0.449 1.00 0.00 C ATOM 63 CD1 LEU A 4 5.675 -7.635 0.811 1.00 0.00 C ATOM 64 CD2 LEU A 4 5.650 -6.403 -1.362 1.00 0.00 C ATOM 0 H LEU A 4 3.733 -9.636 1.309 1.00 0.00 H new ATOM 0 HA LEU A 4 2.398 -8.764 -1.245 1.00 0.00 H new ATOM 0 HB2 LEU A 4 5.381 -9.367 -0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 4 4.567 -8.477 -2.263 1.00 0.00 H new ATOM 0 HG LEU A 4 3.917 -6.870 -0.171 1.00 0.00 H new ATOM 0 HD11 LEU A 4 5.875 -6.703 1.340 1.00 0.00 H new ATOM 0 HD12 LEU A 4 5.113 -8.307 1.460 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.619 -8.104 0.533 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.849 -5.468 -0.838 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.594 -6.873 -1.638 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.070 -6.198 -2.262 1.00 0.00 H new ATOM 76 N PHE A 5 2.322 -11.466 -0.391 1.00 0.00 N ATOM 77 CA PHE A 5 2.228 -12.924 -0.690 1.00 0.00 C ATOM 78 C PHE A 5 1.599 -13.116 -2.071 1.00 0.00 C ATOM 79 O PHE A 5 2.120 -13.821 -2.912 1.00 0.00 O ATOM 80 CB PHE A 5 1.331 -13.509 0.404 1.00 0.00 C ATOM 81 CG PHE A 5 1.828 -14.887 0.780 1.00 0.00 C ATOM 82 CD1 PHE A 5 2.558 -15.646 -0.145 1.00 0.00 C ATOM 83 CD2 PHE A 5 1.563 -15.405 2.054 1.00 0.00 C ATOM 84 CE1 PHE A 5 3.022 -16.920 0.203 1.00 0.00 C ATOM 85 CE2 PHE A 5 2.028 -16.680 2.403 1.00 0.00 C ATOM 86 CZ PHE A 5 2.757 -17.437 1.477 1.00 0.00 C ATOM 0 H PHE A 5 1.690 -11.125 0.333 1.00 0.00 H new ATOM 0 HA PHE A 5 3.202 -13.414 -0.703 1.00 0.00 H new ATOM 0 HB2 PHE A 5 1.334 -12.858 1.278 1.00 0.00 H new ATOM 0 HB3 PHE A 5 0.301 -13.566 0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 5 2.763 -15.247 -1.128 1.00 0.00 H new ATOM 0 HD2 PHE A 5 1.000 -14.822 2.768 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.584 -17.504 -0.511 1.00 0.00 H new ATOM 0 HE2 PHE A 5 1.824 -17.079 3.386 1.00 0.00 H new ATOM 0 HZ PHE A 5 3.115 -18.420 1.746 1.00 0.00 H new ATOM 96 N LYS A 6 0.488 -12.477 -2.315 1.00 0.00 N ATOM 97 CA LYS A 6 -0.172 -12.600 -3.645 1.00 0.00 C ATOM 98 C LYS A 6 -0.510 -11.204 -4.183 1.00 0.00 C ATOM 99 O LYS A 6 -1.357 -11.043 -5.039 1.00 0.00 O ATOM 100 CB LYS A 6 -1.446 -13.410 -3.391 1.00 0.00 C ATOM 101 CG LYS A 6 -2.093 -13.774 -4.730 1.00 0.00 C ATOM 102 CD LYS A 6 -3.614 -13.660 -4.612 1.00 0.00 C ATOM 103 CE LYS A 6 -4.266 -14.893 -5.243 1.00 0.00 C ATOM 104 NZ LYS A 6 -5.713 -14.782 -4.901 1.00 0.00 N ATOM 0 H LYS A 6 0.007 -11.873 -1.648 1.00 0.00 H new ATOM 0 HA LYS A 6 0.465 -13.085 -4.385 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -1.209 -14.315 -2.831 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -2.142 -12.832 -2.783 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -1.728 -13.111 -5.514 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -1.815 -14.788 -5.016 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -3.904 -13.578 -3.564 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -3.962 -12.755 -5.111 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.116 -14.910 -6.322 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -3.836 -15.813 -4.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.227 -15.593 -5.300 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -5.826 -14.775 -3.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.097 -13.900 -5.297 1.00 0.00 H new ATOM 118 N LYS A 7 0.154 -10.195 -3.682 1.00 0.00 N ATOM 119 CA LYS A 7 -0.114 -8.804 -4.155 1.00 0.00 C ATOM 120 C LYS A 7 1.211 -8.077 -4.408 1.00 0.00 C ATOM 121 O LYS A 7 2.166 -8.239 -3.674 1.00 0.00 O ATOM 122 CB LYS A 7 -0.883 -8.139 -3.011 1.00 0.00 C ATOM 123 CG LYS A 7 -2.287 -7.759 -3.488 1.00 0.00 C ATOM 124 CD LYS A 7 -3.121 -9.025 -3.686 1.00 0.00 C ATOM 125 CE LYS A 7 -4.576 -8.745 -3.302 1.00 0.00 C ATOM 126 NZ LYS A 7 -5.372 -9.749 -4.060 1.00 0.00 N ATOM 0 H LYS A 7 0.873 -10.275 -2.963 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.676 -8.781 -5.088 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.948 -8.818 -2.161 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.351 -7.251 -2.670 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -2.766 -7.106 -2.758 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.226 -7.201 -4.423 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.064 -9.351 -4.724 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.722 -9.835 -3.075 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.728 -8.849 -2.228 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.866 -7.728 -3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -6.382 -9.622 -3.849 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -5.212 -9.621 -5.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -5.078 -10.707 -3.781 1.00 0.00 H new ATOM 140 N ILE A 8 1.283 -7.284 -5.444 1.00 0.00 N ATOM 141 CA ILE A 8 2.555 -6.560 -5.741 1.00 0.00 C ATOM 142 C ILE A 8 2.304 -5.060 -5.934 1.00 0.00 C ATOM 143 O ILE A 8 2.853 -4.235 -5.229 1.00 0.00 O ATOM 144 CB ILE A 8 3.063 -7.181 -7.040 1.00 0.00 C ATOM 145 CG1 ILE A 8 2.942 -8.708 -6.959 1.00 0.00 C ATOM 146 CG2 ILE A 8 4.529 -6.787 -7.246 1.00 0.00 C ATOM 147 CD1 ILE A 8 3.793 -9.356 -8.054 1.00 0.00 C ATOM 0 H ILE A 8 0.519 -7.106 -6.096 1.00 0.00 H new ATOM 0 HA ILE A 8 3.272 -6.651 -4.925 1.00 0.00 H new ATOM 0 HB ILE A 8 2.468 -6.819 -7.879 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.268 -9.056 -5.979 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.900 -9.006 -7.072 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.897 -7.228 -8.172 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.609 -5.701 -7.303 1.00 0.00 H new ATOM 0 HG23 ILE A 8 5.125 -7.151 -6.409 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.703 -10.440 -7.991 1.00 0.00 H new ATOM 0 HD12 ILE A 8 3.447 -9.019 -9.031 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.836 -9.070 -7.921 1.00 0.00 H new ATOM 159 N GLY A 9 1.494 -4.695 -6.890 1.00 0.00 N ATOM 160 CA GLY A 9 1.230 -3.245 -7.130 1.00 0.00 C ATOM 161 C GLY A 9 -0.170 -2.876 -6.643 1.00 0.00 C ATOM 162 O GLY A 9 -0.520 -1.718 -6.546 1.00 0.00 O ATOM 0 H GLY A 9 1.004 -5.335 -7.515 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.974 -2.642 -6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 9 1.324 -3.022 -8.193 1.00 0.00 H new ATOM 166 N ILE A 10 -0.971 -3.853 -6.339 1.00 0.00 N ATOM 167 CA ILE A 10 -2.351 -3.563 -5.858 1.00 0.00 C ATOM 168 C ILE A 10 -2.379 -3.506 -4.330 1.00 0.00 C ATOM 169 O ILE A 10 -3.390 -3.207 -3.727 1.00 0.00 O ATOM 170 CB ILE A 10 -3.191 -4.730 -6.367 1.00 0.00 C ATOM 171 CG1 ILE A 10 -3.044 -4.827 -7.887 1.00 0.00 C ATOM 172 CG2 ILE A 10 -4.660 -4.502 -6.005 1.00 0.00 C ATOM 173 CD1 ILE A 10 -4.055 -5.832 -8.439 1.00 0.00 C ATOM 0 H ILE A 10 -0.732 -4.843 -6.402 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.723 -2.603 -6.215 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.850 -5.657 -5.906 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.204 -3.849 -8.341 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.031 -5.136 -8.145 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.258 -5.337 -6.370 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.761 -4.429 -4.922 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -5.009 -3.577 -6.465 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -3.948 -5.899 -9.522 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.874 -6.811 -7.995 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.065 -5.504 -8.194 1.00 0.00 H new ATOM 185 N GLY A 11 -1.274 -3.793 -3.702 1.00 0.00 N ATOM 186 CA GLY A 11 -1.229 -3.759 -2.212 1.00 0.00 C ATOM 187 C GLY A 11 -1.845 -2.457 -1.706 1.00 0.00 C ATOM 188 O GLY A 11 -2.308 -2.368 -0.587 1.00 0.00 O ATOM 0 H GLY A 11 -0.398 -4.050 -4.156 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.771 -4.612 -1.803 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.198 -3.842 -1.868 1.00 0.00 H new ATOM 192 N LYS A 12 -1.857 -1.448 -2.526 1.00 0.00 N ATOM 193 CA LYS A 12 -2.449 -0.145 -2.103 1.00 0.00 C ATOM 194 C LYS A 12 -3.978 -0.237 -2.122 1.00 0.00 C ATOM 195 O LYS A 12 -4.672 0.671 -1.709 1.00 0.00 O ATOM 196 CB LYS A 12 -1.955 0.871 -3.135 1.00 0.00 C ATOM 197 CG LYS A 12 -1.246 2.026 -2.421 1.00 0.00 C ATOM 198 CD LYS A 12 0.267 1.789 -2.439 1.00 0.00 C ATOM 199 CE LYS A 12 0.968 2.983 -3.093 1.00 0.00 C ATOM 200 NZ LYS A 12 0.863 4.085 -2.096 1.00 0.00 N ATOM 0 H LYS A 12 -1.482 -1.466 -3.474 1.00 0.00 H new ATOM 0 HA LYS A 12 -2.158 0.136 -1.091 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -1.273 0.390 -3.836 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.795 1.251 -3.717 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.482 2.970 -2.912 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.600 2.104 -1.393 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.635 1.651 -1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.495 0.875 -2.988 1.00 0.00 H new ATOM 0 HE2 LYS A 12 2.009 2.754 -3.320 1.00 0.00 H new ATOM 0 HE3 LYS A 12 0.489 3.255 -4.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.488 4.868 -2.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -0.119 4.424 -2.055 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.147 3.734 -1.159 1.00 0.00 H new ATOM 214 N PHE A 13 -4.507 -1.334 -2.597 1.00 0.00 N ATOM 215 CA PHE A 13 -5.989 -1.500 -2.643 1.00 0.00 C ATOM 216 C PHE A 13 -6.589 -1.257 -1.268 1.00 0.00 C ATOM 217 O PHE A 13 -7.288 -0.293 -1.029 1.00 0.00 O ATOM 218 CB PHE A 13 -6.206 -2.957 -3.043 1.00 0.00 C ATOM 219 CG PHE A 13 -7.679 -3.280 -2.969 1.00 0.00 C ATOM 220 CD1 PHE A 13 -8.524 -2.945 -4.034 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.202 -3.911 -1.832 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.892 -3.242 -3.962 1.00 0.00 C ATOM 223 CE2 PHE A 13 -9.568 -4.207 -1.761 1.00 0.00 C ATOM 224 CZ PHE A 13 -10.413 -3.872 -2.826 1.00 0.00 C ATOM 0 H PHE A 13 -3.973 -2.125 -2.957 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.457 -0.799 -3.334 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.835 -3.128 -4.053 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.644 -3.616 -2.381 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.122 -2.458 -4.910 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -7.550 -4.169 -1.010 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -10.544 -2.985 -4.783 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.970 -4.694 -0.885 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.467 -4.100 -2.771 1.00 0.00 H new ATOM 234 N LEU A 14 -6.308 -2.143 -0.372 1.00 0.00 N ATOM 235 CA LEU A 14 -6.839 -2.015 1.014 1.00 0.00 C ATOM 236 C LEU A 14 -6.643 -0.589 1.513 1.00 0.00 C ATOM 237 O LEU A 14 -7.347 -0.115 2.383 1.00 0.00 O ATOM 238 CB LEU A 14 -6.019 -3.004 1.848 1.00 0.00 C ATOM 239 CG LEU A 14 -6.798 -4.310 2.006 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.836 -5.495 1.901 1.00 0.00 C ATOM 241 CD2 LEU A 14 -7.484 -4.333 3.375 1.00 0.00 C ATOM 0 H LEU A 14 -5.726 -2.965 -0.535 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.906 -2.229 1.075 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.061 -3.196 1.365 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.802 -2.577 2.827 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.550 -4.380 1.220 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.392 -6.426 2.014 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.346 -5.481 0.928 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.084 -5.424 2.687 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.040 -5.264 3.488 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -6.731 -4.262 4.160 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.170 -3.489 3.452 1.00 0.00 H new ATOM 253 N HIS A 15 -5.696 0.100 0.955 1.00 0.00 N ATOM 254 CA HIS A 15 -5.441 1.501 1.373 1.00 0.00 C ATOM 255 C HIS A 15 -6.421 2.443 0.665 1.00 0.00 C ATOM 256 O HIS A 15 -7.145 3.189 1.294 1.00 0.00 O ATOM 257 CB HIS A 15 -4.008 1.773 0.925 1.00 0.00 C ATOM 258 CG HIS A 15 -3.319 2.649 1.935 1.00 0.00 C ATOM 259 ND1 HIS A 15 -2.945 3.955 1.654 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.925 2.417 3.228 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.353 4.453 2.756 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.315 3.556 3.745 1.00 0.00 N ATOM 0 H HIS A 15 -5.081 -0.250 0.220 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.573 1.657 2.444 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.467 0.833 0.815 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.008 2.258 -0.051 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.067 1.490 3.764 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.957 5.455 2.831 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.923 3.679 4.679 1.00 0.00 H new ATOM 270 N SER A 16 -6.455 2.409 -0.642 1.00 0.00 N ATOM 271 CA SER A 16 -7.394 3.299 -1.386 1.00 0.00 C ATOM 272 C SER A 16 -8.833 2.850 -1.145 1.00 0.00 C ATOM 273 O SER A 16 -9.775 3.604 -1.309 1.00 0.00 O ATOM 274 CB SER A 16 -7.018 3.140 -2.858 1.00 0.00 C ATOM 275 OG SER A 16 -5.707 3.651 -3.065 1.00 0.00 O ATOM 0 H SER A 16 -5.875 1.805 -1.224 1.00 0.00 H new ATOM 0 HA SER A 16 -7.324 4.338 -1.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.061 2.089 -3.145 1.00 0.00 H new ATOM 0 HB3 SER A 16 -7.732 3.672 -3.487 1.00 0.00 H new ATOM 0 HG SER A 16 -5.461 3.549 -4.008 1.00 0.00 H new ATOM 281 N ALA A 17 -9.001 1.625 -0.744 1.00 0.00 N ATOM 282 CA ALA A 17 -10.369 1.101 -0.472 1.00 0.00 C ATOM 283 C ALA A 17 -10.927 1.762 0.788 1.00 0.00 C ATOM 284 O ALA A 17 -11.991 2.348 0.778 1.00 0.00 O ATOM 285 CB ALA A 17 -10.181 -0.401 -0.254 1.00 0.00 C ATOM 0 H ALA A 17 -8.245 0.957 -0.591 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.068 1.306 -1.283 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -11.147 -0.862 -0.047 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.750 -0.848 -1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.512 -0.565 0.591 1.00 0.00 H new ATOM 291 N LYS A 18 -10.205 1.681 1.872 1.00 0.00 N ATOM 292 CA LYS A 18 -10.679 2.313 3.134 1.00 0.00 C ATOM 293 C LYS A 18 -10.504 3.832 3.053 1.00 0.00 C ATOM 294 O LYS A 18 -10.894 4.563 3.941 1.00 0.00 O ATOM 295 CB LYS A 18 -9.785 1.727 4.228 1.00 0.00 C ATOM 296 CG LYS A 18 -10.149 0.259 4.456 1.00 0.00 C ATOM 297 CD LYS A 18 -11.488 0.171 5.190 1.00 0.00 C ATOM 298 CE LYS A 18 -11.934 -1.291 5.266 1.00 0.00 C ATOM 299 NZ LYS A 18 -11.960 -1.764 3.853 1.00 0.00 N ATOM 0 H LYS A 18 -9.306 1.204 1.937 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.735 2.122 3.326 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.737 1.812 3.940 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.908 2.291 5.153 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.211 -0.263 3.501 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.370 -0.233 5.039 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.393 0.586 6.194 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.240 0.765 4.670 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -11.244 -1.883 5.867 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.917 -1.380 5.729 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -12.698 -2.489 3.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -12.165 -0.963 3.222 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.035 -2.171 3.606 1.00 0.00 H new ATOM 313 N LYS A 19 -9.913 4.308 1.992 1.00 0.00 N ATOM 314 CA LYS A 19 -9.703 5.777 1.845 1.00 0.00 C ATOM 315 C LYS A 19 -11.014 6.470 1.465 1.00 0.00 C ATOM 316 O LYS A 19 -11.498 7.333 2.170 1.00 0.00 O ATOM 317 CB LYS A 19 -8.684 5.918 0.715 1.00 0.00 C ATOM 318 CG LYS A 19 -7.896 7.216 0.894 1.00 0.00 C ATOM 319 CD LYS A 19 -6.539 7.086 0.201 1.00 0.00 C ATOM 320 CE LYS A 19 -5.563 8.102 0.796 1.00 0.00 C ATOM 321 NZ LYS A 19 -6.214 9.424 0.582 1.00 0.00 N ATOM 0 H LYS A 19 -9.565 3.742 1.218 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.359 6.236 2.772 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.005 5.065 0.716 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.193 5.920 -0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -8.453 8.053 0.473 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.757 7.426 1.954 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.150 6.076 0.326 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.648 7.255 -0.870 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -5.391 7.912 1.856 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -4.592 8.054 0.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -5.492 10.172 0.590 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -6.704 9.425 -0.335 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -6.902 9.599 1.342 1.00 0.00 H new ATOM 335 N PHE A 20 -11.588 6.104 0.350 1.00 0.00 N ATOM 336 CA PHE A 20 -12.863 6.747 -0.079 1.00 0.00 C ATOM 337 C PHE A 20 -14.055 6.082 0.615 1.00 0.00 C ATOM 338 O PHE A 20 -15.129 6.646 0.689 1.00 0.00 O ATOM 339 CB PHE A 20 -12.923 6.516 -1.588 1.00 0.00 C ATOM 340 CG PHE A 20 -13.722 7.622 -2.238 1.00 0.00 C ATOM 341 CD1 PHE A 20 -13.226 8.932 -2.249 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.956 7.336 -2.833 1.00 0.00 C ATOM 343 CE1 PHE A 20 -13.967 9.954 -2.852 1.00 0.00 C ATOM 344 CE2 PHE A 20 -15.695 8.359 -3.436 1.00 0.00 C ATOM 345 CZ PHE A 20 -15.200 9.668 -3.446 1.00 0.00 C ATOM 0 H PHE A 20 -11.229 5.388 -0.282 1.00 0.00 H new ATOM 0 HA PHE A 20 -12.902 7.806 0.178 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.915 6.490 -2.003 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.381 5.550 -1.800 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -12.272 9.153 -1.792 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.338 6.326 -2.827 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -13.586 10.965 -2.859 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.648 8.139 -3.894 1.00 0.00 H new ATOM 0 HZ PHE A 20 -15.771 10.457 -3.913 1.00 0.00 H new HETATM 355 N NH2 A 21 -13.908 4.895 1.134 1.00 0.00 N TER 358 NH2 A 21