USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ -152:sc=-0.00854 (180deg=-0.442) 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= -0.408 X(o=-0.41,f=-0.42) USER MOD Single : A 16 SER OG : rot 100:sc= 1.32 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -126:sc= -0.61 (180deg=-2.63!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.749 7.205 -6.241 1.00 0.00 N ATOM 2 CA LYS A 1 7.676 6.262 -6.935 1.00 0.00 C ATOM 3 C LYS A 1 7.828 4.979 -6.116 1.00 0.00 C ATOM 4 O LYS A 1 8.557 4.932 -5.146 1.00 0.00 O ATOM 5 CB LYS A 1 9.013 7.001 -7.024 1.00 0.00 C ATOM 6 CG LYS A 1 9.932 6.276 -8.010 1.00 0.00 C ATOM 7 CD LYS A 1 11.139 5.712 -7.261 1.00 0.00 C ATOM 8 CE LYS A 1 11.359 4.256 -7.674 1.00 0.00 C ATOM 9 NZ LYS A 1 12.771 4.200 -8.145 1.00 0.00 N ATOM 0 H1 LYS A 1 6.652 8.074 -6.804 1.00 0.00 H new ATOM 0 H2 LYS A 1 5.817 6.757 -6.131 1.00 0.00 H new ATOM 0 H3 LYS A 1 7.132 7.442 -5.304 1.00 0.00 H new ATOM 0 HA LYS A 1 7.308 5.974 -7.920 1.00 0.00 H new ATOM 0 HB2 LYS A 1 8.852 8.029 -7.349 1.00 0.00 H new ATOM 0 HB3 LYS A 1 9.481 7.047 -6.041 1.00 0.00 H new ATOM 0 HG2 LYS A 1 9.389 5.471 -8.505 1.00 0.00 H new ATOM 0 HG3 LYS A 1 10.262 6.964 -8.789 1.00 0.00 H new ATOM 0 HD2 LYS A 1 12.028 6.303 -7.484 1.00 0.00 H new ATOM 0 HD3 LYS A 1 10.975 5.776 -6.185 1.00 0.00 H new ATOM 0 HE2 LYS A 1 11.195 3.579 -6.836 1.00 0.00 H new ATOM 0 HE3 LYS A 1 10.667 3.960 -8.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 12.998 3.231 -8.446 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 12.895 4.850 -8.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 13.407 4.480 -7.371 1.00 0.00 H new ATOM 25 N LEU A 2 7.144 3.937 -6.500 1.00 0.00 N ATOM 26 CA LEU A 2 7.248 2.657 -5.744 1.00 0.00 C ATOM 27 C LEU A 2 7.000 1.473 -6.680 1.00 0.00 C ATOM 28 O LEU A 2 6.148 1.520 -7.545 1.00 0.00 O ATOM 29 CB LEU A 2 6.152 2.736 -4.680 1.00 0.00 C ATOM 30 CG LEU A 2 6.768 3.132 -3.337 1.00 0.00 C ATOM 31 CD1 LEU A 2 5.861 4.147 -2.639 1.00 0.00 C ATOM 32 CD2 LEU A 2 6.914 1.889 -2.456 1.00 0.00 C ATOM 0 H LEU A 2 6.517 3.916 -7.305 1.00 0.00 H new ATOM 0 HA LEU A 2 8.235 2.515 -5.303 1.00 0.00 H new ATOM 0 HB2 LEU A 2 5.397 3.465 -4.974 1.00 0.00 H new ATOM 0 HB3 LEU A 2 5.648 1.774 -4.591 1.00 0.00 H new ATOM 0 HG LEU A 2 7.749 3.576 -3.505 1.00 0.00 H new ATOM 0 HD11 LEU A 2 6.300 4.429 -1.682 1.00 0.00 H new ATOM 0 HD12 LEU A 2 5.756 5.033 -3.266 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.880 3.703 -2.471 1.00 0.00 H new ATOM 0 HD21 LEU A 2 7.353 2.171 -1.499 1.00 0.00 H new ATOM 0 HD22 LEU A 2 5.933 1.445 -2.288 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.560 1.165 -2.952 1.00 0.00 H new ATOM 44 N LYS A 3 7.734 0.409 -6.512 1.00 0.00 N ATOM 45 CA LYS A 3 7.533 -0.777 -7.393 1.00 0.00 C ATOM 46 C LYS A 3 7.422 -2.048 -6.545 1.00 0.00 C ATOM 47 O LYS A 3 7.299 -3.142 -7.060 1.00 0.00 O ATOM 48 CB LYS A 3 8.774 -0.820 -8.286 1.00 0.00 C ATOM 49 CG LYS A 3 8.829 0.451 -9.137 1.00 0.00 C ATOM 50 CD LYS A 3 9.291 0.102 -10.553 1.00 0.00 C ATOM 51 CE LYS A 3 8.116 0.247 -11.524 1.00 0.00 C ATOM 52 NZ LYS A 3 8.246 -0.904 -12.460 1.00 0.00 N ATOM 0 H LYS A 3 8.463 0.308 -5.805 1.00 0.00 H new ATOM 0 HA LYS A 3 6.617 -0.712 -7.981 1.00 0.00 H new ATOM 0 HB2 LYS A 3 9.673 -0.902 -7.675 1.00 0.00 H new ATOM 0 HB3 LYS A 3 8.744 -1.700 -8.928 1.00 0.00 H new ATOM 0 HG2 LYS A 3 7.846 0.921 -9.170 1.00 0.00 H new ATOM 0 HG3 LYS A 3 9.512 1.172 -8.688 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.107 0.759 -10.853 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.676 -0.918 -10.581 1.00 0.00 H new ATOM 0 HE2 LYS A 3 7.162 0.221 -10.997 1.00 0.00 H new ATOM 0 HE3 LYS A 3 8.160 1.197 -12.057 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 7.475 -0.874 -13.157 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 9.160 -0.849 -12.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 8.194 -1.794 -11.925 1.00 0.00 H new ATOM 66 N LEU A 4 7.452 -1.910 -5.247 1.00 0.00 N ATOM 67 CA LEU A 4 7.337 -3.105 -4.364 1.00 0.00 C ATOM 68 C LEU A 4 6.145 -2.939 -3.418 1.00 0.00 C ATOM 69 O LEU A 4 6.295 -2.875 -2.214 1.00 0.00 O ATOM 70 CB LEU A 4 8.648 -3.151 -3.578 1.00 0.00 C ATOM 71 CG LEU A 4 9.587 -4.174 -4.219 1.00 0.00 C ATOM 72 CD1 LEU A 4 10.494 -3.468 -5.227 1.00 0.00 C ATOM 73 CD2 LEU A 4 10.444 -4.830 -3.134 1.00 0.00 C ATOM 0 H LEU A 4 7.551 -1.019 -4.760 1.00 0.00 H new ATOM 0 HA LEU A 4 7.174 -4.024 -4.927 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.115 -2.166 -3.570 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.453 -3.420 -2.540 1.00 0.00 H new ATOM 0 HG LEU A 4 9.000 -4.938 -4.729 1.00 0.00 H new ATOM 0 HD11 LEU A 4 11.164 -4.195 -5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 4 9.884 -3.000 -5.999 1.00 0.00 H new ATOM 0 HD13 LEU A 4 11.081 -2.705 -4.716 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.113 -5.559 -3.590 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.032 -4.067 -2.624 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.798 -5.332 -2.414 1.00 0.00 H new ATOM 85 N PHE A 5 4.959 -2.865 -3.960 1.00 0.00 N ATOM 86 CA PHE A 5 3.750 -2.699 -3.103 1.00 0.00 C ATOM 87 C PHE A 5 3.408 -4.014 -2.407 1.00 0.00 C ATOM 88 O PHE A 5 2.763 -4.041 -1.379 1.00 0.00 O ATOM 89 CB PHE A 5 2.635 -2.300 -4.069 1.00 0.00 C ATOM 90 CG PHE A 5 2.235 -0.865 -3.823 1.00 0.00 C ATOM 91 CD1 PHE A 5 3.035 0.179 -4.305 1.00 0.00 C ATOM 92 CD2 PHE A 5 1.063 -0.577 -3.113 1.00 0.00 C ATOM 93 CE1 PHE A 5 2.663 1.510 -4.079 1.00 0.00 C ATOM 94 CE2 PHE A 5 0.690 0.753 -2.887 1.00 0.00 C ATOM 95 CZ PHE A 5 1.490 1.796 -3.368 1.00 0.00 C ATOM 0 H PHE A 5 4.775 -2.913 -4.962 1.00 0.00 H new ATOM 0 HA PHE A 5 3.899 -1.956 -2.319 1.00 0.00 H new ATOM 0 HB2 PHE A 5 2.972 -2.422 -5.098 1.00 0.00 H new ATOM 0 HB3 PHE A 5 1.774 -2.955 -3.936 1.00 0.00 H new ATOM 0 HD1 PHE A 5 3.940 -0.043 -4.852 1.00 0.00 H new ATOM 0 HD2 PHE A 5 0.447 -1.381 -2.740 1.00 0.00 H new ATOM 0 HE1 PHE A 5 3.279 2.315 -4.452 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -0.215 0.975 -2.341 1.00 0.00 H new ATOM 0 HZ PHE A 5 1.203 2.822 -3.191 1.00 0.00 H new ATOM 105 N LYS A 6 3.840 -5.099 -2.968 1.00 0.00 N ATOM 106 CA LYS A 6 3.554 -6.430 -2.360 1.00 0.00 C ATOM 107 C LYS A 6 4.363 -6.599 -1.071 1.00 0.00 C ATOM 108 O LYS A 6 3.984 -7.330 -0.178 1.00 0.00 O ATOM 109 CB LYS A 6 4.000 -7.441 -3.423 1.00 0.00 C ATOM 110 CG LYS A 6 4.206 -8.823 -2.793 1.00 0.00 C ATOM 111 CD LYS A 6 5.039 -9.691 -3.739 1.00 0.00 C ATOM 112 CE LYS A 6 4.312 -9.832 -5.079 1.00 0.00 C ATOM 113 NZ LYS A 6 3.159 -10.737 -4.807 1.00 0.00 N ATOM 0 H LYS A 6 4.385 -5.127 -3.830 1.00 0.00 H new ATOM 0 HA LYS A 6 2.505 -6.558 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 6 3.251 -7.502 -4.213 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.927 -7.104 -3.888 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.710 -8.726 -1.832 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.243 -9.295 -2.601 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.020 -9.242 -3.892 1.00 0.00 H new ATOM 0 HD3 LYS A 6 5.203 -10.674 -3.297 1.00 0.00 H new ATOM 0 HE2 LYS A 6 3.974 -8.863 -5.447 1.00 0.00 H new ATOM 0 HE3 LYS A 6 4.969 -10.250 -5.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 2.909 -11.251 -5.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 3.419 -11.417 -4.065 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 2.343 -10.175 -4.491 1.00 0.00 H new ATOM 127 N LYS A 7 5.480 -5.931 -0.975 1.00 0.00 N ATOM 128 CA LYS A 7 6.324 -6.053 0.247 1.00 0.00 C ATOM 129 C LYS A 7 5.522 -5.735 1.505 1.00 0.00 C ATOM 130 O LYS A 7 5.286 -6.583 2.343 1.00 0.00 O ATOM 131 CB LYS A 7 7.442 -5.026 0.056 1.00 0.00 C ATOM 132 CG LYS A 7 8.670 -5.455 0.859 1.00 0.00 C ATOM 133 CD LYS A 7 8.646 -4.775 2.230 1.00 0.00 C ATOM 134 CE LYS A 7 9.462 -5.604 3.224 1.00 0.00 C ATOM 135 NZ LYS A 7 10.596 -4.723 3.617 1.00 0.00 N ATOM 0 H LYS A 7 5.845 -5.304 -1.692 1.00 0.00 H new ATOM 0 HA LYS A 7 6.705 -7.066 0.374 1.00 0.00 H new ATOM 0 HB2 LYS A 7 7.696 -4.942 -1.001 1.00 0.00 H new ATOM 0 HB3 LYS A 7 7.106 -4.042 0.383 1.00 0.00 H new ATOM 0 HG2 LYS A 7 8.679 -6.538 0.979 1.00 0.00 H new ATOM 0 HG3 LYS A 7 9.580 -5.186 0.323 1.00 0.00 H new ATOM 0 HD2 LYS A 7 9.057 -3.768 2.156 1.00 0.00 H new ATOM 0 HD3 LYS A 7 7.619 -4.675 2.580 1.00 0.00 H new ATOM 0 HE2 LYS A 7 8.862 -5.886 4.089 1.00 0.00 H new ATOM 0 HE3 LYS A 7 9.819 -6.528 2.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 11.203 -5.222 4.299 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 11.153 -4.477 2.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 10.226 -3.855 4.053 1.00 0.00 H new ATOM 149 N ILE A 8 5.119 -4.515 1.641 1.00 0.00 N ATOM 150 CA ILE A 8 4.344 -4.104 2.846 1.00 0.00 C ATOM 151 C ILE A 8 2.867 -4.483 2.695 1.00 0.00 C ATOM 152 O ILE A 8 2.236 -4.939 3.627 1.00 0.00 O ATOM 153 CB ILE A 8 4.499 -2.582 2.917 1.00 0.00 C ATOM 154 CG1 ILE A 8 5.970 -2.192 2.728 1.00 0.00 C ATOM 155 CG2 ILE A 8 4.023 -2.087 4.282 1.00 0.00 C ATOM 156 CD1 ILE A 8 6.055 -0.731 2.281 1.00 0.00 C ATOM 0 H ILE A 8 5.291 -3.770 0.966 1.00 0.00 H new ATOM 0 HA ILE A 8 4.704 -4.598 3.749 1.00 0.00 H new ATOM 0 HB ILE A 8 3.902 -2.128 2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.517 -2.331 3.660 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.437 -2.839 1.985 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.133 -1.004 4.335 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.975 -2.353 4.420 1.00 0.00 H new ATOM 0 HG23 ILE A 8 4.621 -2.551 5.066 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.100 -0.452 2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.522 -0.607 1.338 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.604 -0.092 3.040 1.00 0.00 H new ATOM 168 N GLY A 9 2.310 -4.290 1.533 1.00 0.00 N ATOM 169 CA GLY A 9 0.872 -4.630 1.332 1.00 0.00 C ATOM 170 C GLY A 9 0.021 -3.383 1.581 1.00 0.00 C ATOM 171 O GLY A 9 -1.102 -3.462 2.036 1.00 0.00 O ATOM 0 H GLY A 9 2.786 -3.912 0.714 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.711 -4.998 0.319 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.576 -5.429 2.012 1.00 0.00 H new ATOM 175 N ILE A 10 0.554 -2.229 1.286 1.00 0.00 N ATOM 176 CA ILE A 10 -0.212 -0.968 1.504 1.00 0.00 C ATOM 177 C ILE A 10 -1.494 -0.969 0.663 1.00 0.00 C ATOM 178 O ILE A 10 -2.387 -0.174 0.878 1.00 0.00 O ATOM 179 CB ILE A 10 0.731 0.146 1.048 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.901 0.252 2.031 1.00 0.00 C ATOM 181 CG2 ILE A 10 -0.022 1.477 1.006 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.801 1.425 1.638 1.00 0.00 C ATOM 0 H ILE A 10 1.491 -2.104 0.902 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.520 -0.845 2.542 1.00 0.00 H new ATOM 0 HB ILE A 10 1.108 -0.084 0.051 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.525 0.393 3.044 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.474 -0.675 2.030 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.654 2.267 0.681 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.855 1.402 0.307 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.402 1.711 2.000 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.632 1.497 2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.188 1.265 0.632 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.225 2.350 1.662 1.00 0.00 H new ATOM 194 N GLY A 11 -1.589 -1.855 -0.291 1.00 0.00 N ATOM 195 CA GLY A 11 -2.811 -1.904 -1.145 1.00 0.00 C ATOM 196 C GLY A 11 -4.021 -2.290 -0.293 1.00 0.00 C ATOM 197 O GLY A 11 -5.033 -1.619 -0.293 1.00 0.00 O ATOM 0 H GLY A 11 -0.874 -2.547 -0.516 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.978 -0.934 -1.613 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.675 -2.627 -1.950 1.00 0.00 H new ATOM 201 N LYS A 12 -3.926 -3.371 0.434 1.00 0.00 N ATOM 202 CA LYS A 12 -5.072 -3.804 1.284 1.00 0.00 C ATOM 203 C LYS A 12 -5.694 -2.599 1.997 1.00 0.00 C ATOM 204 O LYS A 12 -6.869 -2.588 2.307 1.00 0.00 O ATOM 205 CB LYS A 12 -4.466 -4.769 2.301 1.00 0.00 C ATOM 206 CG LYS A 12 -4.879 -6.202 1.957 1.00 0.00 C ATOM 207 CD LYS A 12 -4.235 -6.617 0.631 1.00 0.00 C ATOM 208 CE LYS A 12 -4.507 -8.101 0.372 1.00 0.00 C ATOM 209 NZ LYS A 12 -4.440 -8.248 -1.108 1.00 0.00 N ATOM 0 H LYS A 12 -3.104 -3.973 0.476 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.865 -4.269 0.698 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -3.379 -4.682 2.298 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.803 -4.514 3.306 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -4.570 -6.881 2.752 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -5.964 -6.271 1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.637 -6.015 -0.184 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -3.161 -6.434 0.663 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.767 -8.731 0.866 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -5.484 -8.397 0.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.616 -9.240 -1.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -5.160 -7.642 -1.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.497 -7.965 -1.443 1.00 0.00 H new ATOM 223 N PHE A 13 -4.916 -1.585 2.264 1.00 0.00 N ATOM 224 CA PHE A 13 -5.466 -0.385 2.961 1.00 0.00 C ATOM 225 C PHE A 13 -6.190 0.526 1.964 1.00 0.00 C ATOM 226 O PHE A 13 -7.211 1.108 2.271 1.00 0.00 O ATOM 227 CB PHE A 13 -4.246 0.329 3.545 1.00 0.00 C ATOM 228 CG PHE A 13 -4.378 0.419 5.048 1.00 0.00 C ATOM 229 CD1 PHE A 13 -5.636 0.602 5.635 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.237 0.324 5.854 1.00 0.00 C ATOM 231 CE1 PHE A 13 -5.754 0.686 7.028 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.355 0.408 7.246 1.00 0.00 C ATOM 233 CZ PHE A 13 -4.613 0.590 7.834 1.00 0.00 C ATOM 0 H PHE A 13 -3.924 -1.535 2.030 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.191 -0.654 3.730 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.336 -0.211 3.282 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.158 1.328 3.118 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.516 0.678 5.013 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.266 0.186 5.402 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.725 0.825 7.480 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.475 0.332 7.867 1.00 0.00 H new ATOM 0 HZ PHE A 13 -4.703 0.656 8.908 1.00 0.00 H new ATOM 243 N LEU A 14 -5.666 0.657 0.776 1.00 0.00 N ATOM 244 CA LEU A 14 -6.321 1.536 -0.237 1.00 0.00 C ATOM 245 C LEU A 14 -7.571 0.858 -0.809 1.00 0.00 C ATOM 246 O LEU A 14 -8.486 1.512 -1.267 1.00 0.00 O ATOM 247 CB LEU A 14 -5.269 1.734 -1.330 1.00 0.00 C ATOM 248 CG LEU A 14 -4.016 2.371 -0.725 1.00 0.00 C ATOM 249 CD1 LEU A 14 -2.829 2.159 -1.668 1.00 0.00 C ATOM 250 CD2 LEU A 14 -4.247 3.872 -0.533 1.00 0.00 C ATOM 0 H LEU A 14 -4.813 0.194 0.462 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.648 2.483 0.192 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.019 0.776 -1.786 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.667 2.369 -2.121 1.00 0.00 H new ATOM 0 HG LEU A 14 -3.805 1.908 0.239 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.936 2.613 -1.237 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.662 1.091 -1.808 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -3.042 2.622 -2.631 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -3.354 4.325 -0.102 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.459 4.334 -1.497 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.092 4.027 0.137 1.00 0.00 H new ATOM 262 N HIS A 15 -7.623 -0.447 -0.781 1.00 0.00 N ATOM 263 CA HIS A 15 -8.818 -1.155 -1.317 1.00 0.00 C ATOM 264 C HIS A 15 -9.983 -1.001 -0.345 1.00 0.00 C ATOM 265 O HIS A 15 -11.085 -0.637 -0.713 1.00 0.00 O ATOM 266 CB HIS A 15 -8.382 -2.616 -1.421 1.00 0.00 C ATOM 267 CG HIS A 15 -9.080 -3.277 -2.579 1.00 0.00 C ATOM 268 ND1 HIS A 15 -10.219 -2.741 -3.162 1.00 0.00 N ATOM 269 CD2 HIS A 15 -8.809 -4.429 -3.278 1.00 0.00 C ATOM 270 CE1 HIS A 15 -10.585 -3.561 -4.165 1.00 0.00 C ATOM 271 NE2 HIS A 15 -9.761 -4.605 -4.278 1.00 0.00 N ATOM 0 H HIS A 15 -6.890 -1.051 -0.410 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.153 -0.763 -2.277 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.302 -2.674 -1.555 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.617 -3.142 -0.495 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -7.983 -5.096 -3.081 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -11.442 -3.394 -4.801 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -9.817 -5.368 -4.953 1.00 0.00 H new ATOM 279 N SER A 16 -9.733 -1.265 0.899 1.00 0.00 N ATOM 280 CA SER A 16 -10.802 -1.134 1.930 1.00 0.00 C ATOM 281 C SER A 16 -11.345 0.294 1.928 1.00 0.00 C ATOM 282 O SER A 16 -12.416 0.572 2.431 1.00 0.00 O ATOM 283 CB SER A 16 -10.112 -1.448 3.257 1.00 0.00 C ATOM 284 OG SER A 16 -9.310 -2.612 3.107 1.00 0.00 O ATOM 0 H SER A 16 -8.827 -1.569 1.255 1.00 0.00 H new ATOM 0 HA SER A 16 -11.646 -1.800 1.748 1.00 0.00 H new ATOM 0 HB2 SER A 16 -9.495 -0.605 3.567 1.00 0.00 H new ATOM 0 HB3 SER A 16 -10.856 -1.603 4.039 1.00 0.00 H new ATOM 0 HG SER A 16 -8.375 -2.350 2.977 1.00 0.00 H new ATOM 290 N ALA A 17 -10.608 1.196 1.355 1.00 0.00 N ATOM 291 CA ALA A 17 -11.062 2.614 1.301 1.00 0.00 C ATOM 292 C ALA A 17 -11.952 2.831 0.078 1.00 0.00 C ATOM 293 O ALA A 17 -12.959 3.507 0.142 1.00 0.00 O ATOM 294 CB ALA A 17 -9.777 3.435 1.183 1.00 0.00 C ATOM 0 H ALA A 17 -9.704 1.015 0.918 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.647 2.898 2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.026 4.495 1.138 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.144 3.247 2.051 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.244 3.148 0.277 1.00 0.00 H new ATOM 300 N LYS A 18 -11.590 2.259 -1.035 1.00 0.00 N ATOM 301 CA LYS A 18 -12.419 2.431 -2.257 1.00 0.00 C ATOM 302 C LYS A 18 -13.741 1.676 -2.104 1.00 0.00 C ATOM 303 O LYS A 18 -14.631 1.784 -2.924 1.00 0.00 O ATOM 304 CB LYS A 18 -11.581 1.847 -3.393 1.00 0.00 C ATOM 305 CG LYS A 18 -11.514 2.855 -4.540 1.00 0.00 C ATOM 306 CD LYS A 18 -12.925 3.344 -4.869 1.00 0.00 C ATOM 307 CE LYS A 18 -13.004 3.713 -6.351 1.00 0.00 C ATOM 308 NZ LYS A 18 -14.434 3.514 -6.720 1.00 0.00 N ATOM 0 H LYS A 18 -10.758 1.681 -1.151 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.674 3.474 -2.445 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.577 1.615 -3.038 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.020 0.912 -3.741 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.881 3.698 -4.262 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.063 2.394 -5.419 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -13.654 2.567 -4.637 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.174 4.209 -4.254 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.693 4.744 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.349 3.081 -6.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -14.569 3.747 -7.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -14.700 2.522 -6.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -15.032 4.134 -6.137 1.00 0.00 H new ATOM 322 N LYS A 19 -13.875 0.919 -1.051 1.00 0.00 N ATOM 323 CA LYS A 19 -15.139 0.160 -0.827 1.00 0.00 C ATOM 324 C LYS A 19 -15.836 0.673 0.437 1.00 0.00 C ATOM 325 O LYS A 19 -16.989 0.383 0.685 1.00 0.00 O ATOM 326 CB LYS A 19 -14.703 -1.292 -0.654 1.00 0.00 C ATOM 327 CG LYS A 19 -13.857 -1.712 -1.856 1.00 0.00 C ATOM 328 CD LYS A 19 -14.740 -2.440 -2.870 1.00 0.00 C ATOM 329 CE LYS A 19 -14.228 -2.168 -4.288 1.00 0.00 C ATOM 330 NZ LYS A 19 -14.313 -0.688 -4.463 1.00 0.00 N ATOM 0 H LYS A 19 -13.162 0.792 -0.333 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.846 0.272 -1.649 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.129 -1.404 0.266 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -15.576 -1.938 -0.566 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -13.401 -0.836 -2.317 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -13.044 -2.362 -1.533 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -14.733 -3.511 -2.670 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -15.773 -2.104 -2.775 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -13.204 -2.520 -4.410 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -14.834 -2.687 -5.031 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -14.862 -0.471 -5.319 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -14.781 -0.267 -3.635 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -13.355 -0.294 -4.557 1.00 0.00 H new ATOM 344 N PHE A 20 -15.141 1.439 1.235 1.00 0.00 N ATOM 345 CA PHE A 20 -15.756 1.982 2.479 1.00 0.00 C ATOM 346 C PHE A 20 -15.251 3.404 2.729 1.00 0.00 C ATOM 347 O PHE A 20 -15.970 4.243 3.234 1.00 0.00 O ATOM 348 CB PHE A 20 -15.295 1.045 3.596 1.00 0.00 C ATOM 349 CG PHE A 20 -15.862 -0.334 3.360 1.00 0.00 C ATOM 350 CD1 PHE A 20 -17.158 -0.643 3.793 1.00 0.00 C ATOM 351 CD2 PHE A 20 -15.093 -1.305 2.708 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.684 -1.921 3.573 1.00 0.00 C ATOM 353 CE2 PHE A 20 -15.619 -2.583 2.487 1.00 0.00 C ATOM 354 CZ PHE A 20 -16.914 -2.892 2.920 1.00 0.00 C ATOM 0 H PHE A 20 -14.171 1.712 1.078 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.843 2.031 2.417 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.206 1.003 3.624 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -15.624 1.425 4.563 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -17.752 0.106 4.297 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.093 -1.068 2.375 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.683 -2.159 3.907 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -15.026 -3.331 1.982 1.00 0.00 H new ATOM 0 HZ PHE A 20 -17.319 -3.879 2.751 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.031 3.713 2.384 1.00 0.00 N TER 367 NH2 A 21