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+ -132:sc= -0.054 (180deg=-0.643) USER MOD Single : A 3 LYS NZ :NH3+ -146:sc= -0.0436 (180deg=-1.13) 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=-0.13) USER MOD Single : A 16 SER OG : rot 180:sc=-0.000917 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 15.242 4.939 3.632 1.00 0.00 N ATOM 2 CA LYS A 1 14.794 4.073 2.505 1.00 0.00 C ATOM 3 C LYS A 1 13.816 3.009 3.012 1.00 0.00 C ATOM 4 O LYS A 1 14.210 1.946 3.446 1.00 0.00 O ATOM 5 CB LYS A 1 16.070 3.420 1.975 1.00 0.00 C ATOM 6 CG LYS A 1 16.452 4.057 0.637 1.00 0.00 C ATOM 7 CD LYS A 1 17.943 4.398 0.639 1.00 0.00 C ATOM 8 CE LYS A 1 18.337 4.968 -0.725 1.00 0.00 C ATOM 9 NZ LYS A 1 18.321 3.800 -1.649 1.00 0.00 N ATOM 0 H1 LYS A 1 15.905 5.657 3.276 1.00 0.00 H new ATOM 0 H2 LYS A 1 14.418 5.410 4.057 1.00 0.00 H new ATOM 0 H3 LYS A 1 15.716 4.356 4.351 1.00 0.00 H new ATOM 0 HA LYS A 1 14.275 4.638 1.731 1.00 0.00 H new ATOM 0 HB2 LYS A 1 16.880 3.544 2.693 1.00 0.00 H new ATOM 0 HB3 LYS A 1 15.917 2.348 1.849 1.00 0.00 H new ATOM 0 HG2 LYS A 1 16.226 3.373 -0.181 1.00 0.00 H new ATOM 0 HG3 LYS A 1 15.863 4.959 0.470 1.00 0.00 H new ATOM 0 HD2 LYS A 1 18.160 5.122 1.424 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.531 3.506 0.856 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.636 5.737 -1.049 1.00 0.00 H new ATOM 0 HE3 LYS A 1 19.324 5.430 -0.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 19.196 3.790 -2.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 18.255 2.921 -1.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.501 3.872 -2.285 1.00 0.00 H new ATOM 25 N LEU A 2 12.542 3.290 2.963 1.00 0.00 N ATOM 26 CA LEU A 2 11.541 2.296 3.444 1.00 0.00 C ATOM 27 C LEU A 2 11.484 1.098 2.493 1.00 0.00 C ATOM 28 O LEU A 2 10.604 0.995 1.662 1.00 0.00 O ATOM 29 CB LEU A 2 10.207 3.045 3.440 1.00 0.00 C ATOM 30 CG LEU A 2 9.881 3.515 4.858 1.00 0.00 C ATOM 31 CD1 LEU A 2 10.909 4.557 5.301 1.00 0.00 C ATOM 32 CD2 LEU A 2 8.483 4.139 4.877 1.00 0.00 C ATOM 0 H LEU A 2 12.152 4.164 2.611 1.00 0.00 H new ATOM 0 HA LEU A 2 11.789 1.906 4.431 1.00 0.00 H new ATOM 0 HB2 LEU A 2 10.260 3.900 2.765 1.00 0.00 H new ATOM 0 HB3 LEU A 2 9.414 2.395 3.070 1.00 0.00 H new ATOM 0 HG LEU A 2 9.911 2.664 5.539 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.676 4.891 6.312 1.00 0.00 H new ATOM 0 HD12 LEU A 2 11.905 4.115 5.286 1.00 0.00 H new ATOM 0 HD13 LEU A 2 10.880 5.409 4.621 1.00 0.00 H new ATOM 0 HD21 LEU A 2 8.248 4.475 5.887 1.00 0.00 H new ATOM 0 HD22 LEU A 2 8.455 4.990 4.196 1.00 0.00 H new ATOM 0 HD23 LEU A 2 7.749 3.397 4.562 1.00 0.00 H new ATOM 44 N LYS A 3 12.415 0.192 2.607 1.00 0.00 N ATOM 45 CA LYS A 3 12.411 -0.998 1.708 1.00 0.00 C ATOM 46 C LYS A 3 11.694 -2.168 2.387 1.00 0.00 C ATOM 47 O LYS A 3 11.981 -3.320 2.128 1.00 0.00 O ATOM 48 CB LYS A 3 13.886 -1.328 1.480 1.00 0.00 C ATOM 49 CG LYS A 3 14.247 -1.059 0.018 1.00 0.00 C ATOM 50 CD LYS A 3 14.863 -2.317 -0.595 1.00 0.00 C ATOM 51 CE LYS A 3 16.115 -1.937 -1.387 1.00 0.00 C ATOM 52 NZ LYS A 3 15.656 -0.908 -2.362 1.00 0.00 N ATOM 0 H LYS A 3 13.178 0.223 3.283 1.00 0.00 H new ATOM 0 HA LYS A 3 11.889 -0.808 0.770 1.00 0.00 H new ATOM 0 HB2 LYS A 3 14.511 -0.724 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.079 -2.372 1.728 1.00 0.00 H new ATOM 0 HG2 LYS A 3 13.357 -0.768 -0.540 1.00 0.00 H new ATOM 0 HG3 LYS A 3 14.950 -0.228 -0.047 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.118 -3.029 0.190 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.141 -2.807 -1.248 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.892 -1.542 -0.732 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.538 -2.803 -1.896 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 16.194 -1.004 -3.247 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.643 -1.041 -2.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 15.810 0.040 -1.964 1.00 0.00 H new ATOM 66 N LEU A 4 10.762 -1.878 3.252 1.00 0.00 N ATOM 67 CA LEU A 4 10.023 -2.969 3.949 1.00 0.00 C ATOM 68 C LEU A 4 8.678 -2.443 4.458 1.00 0.00 C ATOM 69 O LEU A 4 8.535 -2.089 5.610 1.00 0.00 O ATOM 70 CB LEU A 4 10.921 -3.374 5.118 1.00 0.00 C ATOM 71 CG LEU A 4 11.015 -4.900 5.184 1.00 0.00 C ATOM 72 CD1 LEU A 4 12.280 -5.367 4.461 1.00 0.00 C ATOM 73 CD2 LEU A 4 11.075 -5.344 6.647 1.00 0.00 C ATOM 0 H LEU A 4 10.480 -0.932 3.507 1.00 0.00 H new ATOM 0 HA LEU A 4 9.810 -3.813 3.293 1.00 0.00 H new ATOM 0 HB2 LEU A 4 11.914 -2.943 4.994 1.00 0.00 H new ATOM 0 HB3 LEU A 4 10.518 -2.983 6.052 1.00 0.00 H new ATOM 0 HG LEU A 4 10.139 -5.337 4.705 1.00 0.00 H new ATOM 0 HD11 LEU A 4 12.346 -6.454 4.509 1.00 0.00 H new ATOM 0 HD12 LEU A 4 12.241 -5.051 3.419 1.00 0.00 H new ATOM 0 HD13 LEU A 4 13.156 -4.929 4.940 1.00 0.00 H new ATOM 0 HD21 LEU A 4 11.142 -6.431 6.695 1.00 0.00 H new ATOM 0 HD22 LEU A 4 11.951 -4.905 7.125 1.00 0.00 H new ATOM 0 HD23 LEU A 4 10.175 -5.013 7.165 1.00 0.00 H new ATOM 85 N PHE A 5 7.693 -2.387 3.604 1.00 0.00 N ATOM 86 CA PHE A 5 6.357 -1.880 4.038 1.00 0.00 C ATOM 87 C PHE A 5 5.282 -2.254 3.021 1.00 0.00 C ATOM 88 O PHE A 5 4.148 -2.524 3.364 1.00 0.00 O ATOM 89 CB PHE A 5 6.517 -0.362 4.113 1.00 0.00 C ATOM 90 CG PHE A 5 6.621 0.066 5.557 1.00 0.00 C ATOM 91 CD1 PHE A 5 5.519 -0.070 6.409 1.00 0.00 C ATOM 92 CD2 PHE A 5 7.820 0.601 6.044 1.00 0.00 C ATOM 93 CE1 PHE A 5 5.615 0.328 7.748 1.00 0.00 C ATOM 94 CE2 PHE A 5 7.916 0.999 7.383 1.00 0.00 C ATOM 95 CZ PHE A 5 6.813 0.862 8.235 1.00 0.00 C ATOM 0 H PHE A 5 7.754 -2.669 2.626 1.00 0.00 H new ATOM 0 HA PHE A 5 6.047 -2.309 4.991 1.00 0.00 H new ATOM 0 HB2 PHE A 5 7.408 -0.053 3.567 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.666 0.127 3.639 1.00 0.00 H new ATOM 0 HD1 PHE A 5 4.594 -0.482 6.033 1.00 0.00 H new ATOM 0 HD2 PHE A 5 8.671 0.707 5.387 1.00 0.00 H new ATOM 0 HE1 PHE A 5 4.764 0.223 8.405 1.00 0.00 H new ATOM 0 HE2 PHE A 5 8.841 1.412 7.759 1.00 0.00 H new ATOM 0 HZ PHE A 5 6.887 1.169 9.268 1.00 0.00 H new ATOM 105 N LYS A 6 5.632 -2.268 1.774 1.00 0.00 N ATOM 106 CA LYS A 6 4.639 -2.618 0.716 1.00 0.00 C ATOM 107 C LYS A 6 4.227 -4.088 0.837 1.00 0.00 C ATOM 108 O LYS A 6 3.066 -4.427 0.718 1.00 0.00 O ATOM 109 CB LYS A 6 5.368 -2.375 -0.606 1.00 0.00 C ATOM 110 CG LYS A 6 4.616 -1.318 -1.418 1.00 0.00 C ATOM 111 CD LYS A 6 5.562 -0.164 -1.757 1.00 0.00 C ATOM 112 CE LYS A 6 6.513 -0.596 -2.876 1.00 0.00 C ATOM 113 NZ LYS A 6 7.850 -0.086 -2.461 1.00 0.00 N ATOM 0 H LYS A 6 6.568 -2.052 1.432 1.00 0.00 H new ATOM 0 HA LYS A 6 3.727 -2.026 0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 6 6.389 -2.044 -0.415 1.00 0.00 H new ATOM 0 HB3 LYS A 6 5.435 -3.304 -1.172 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.222 -1.760 -2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.763 -0.947 -0.850 1.00 0.00 H new ATOM 0 HD2 LYS A 6 4.990 0.710 -2.069 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.131 0.126 -0.873 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.522 -1.680 -2.991 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.211 -0.177 -3.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.558 -0.343 -3.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.813 0.949 -2.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.114 -0.508 -1.548 1.00 0.00 H new ATOM 127 N LYS A 7 5.166 -4.963 1.070 1.00 0.00 N ATOM 128 CA LYS A 7 4.823 -6.409 1.192 1.00 0.00 C ATOM 129 C LYS A 7 4.281 -6.717 2.593 1.00 0.00 C ATOM 130 O LYS A 7 4.021 -7.853 2.931 1.00 0.00 O ATOM 131 CB LYS A 7 6.139 -7.149 0.949 1.00 0.00 C ATOM 132 CG LYS A 7 7.067 -6.951 2.150 1.00 0.00 C ATOM 133 CD LYS A 7 8.320 -7.811 1.972 1.00 0.00 C ATOM 134 CE LYS A 7 9.494 -6.923 1.554 1.00 0.00 C ATOM 135 NZ LYS A 7 9.984 -7.512 0.276 1.00 0.00 N ATOM 0 H LYS A 7 6.155 -4.740 1.181 1.00 0.00 H new ATOM 0 HA LYS A 7 4.049 -6.708 0.485 1.00 0.00 H new ATOM 0 HB2 LYS A 7 5.948 -8.211 0.795 1.00 0.00 H new ATOM 0 HB3 LYS A 7 6.616 -6.776 0.042 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.343 -5.901 2.241 1.00 0.00 H new ATOM 0 HG3 LYS A 7 6.552 -7.226 3.071 1.00 0.00 H new ATOM 0 HD2 LYS A 7 8.554 -8.328 2.903 1.00 0.00 H new ATOM 0 HD3 LYS A 7 8.144 -8.578 1.218 1.00 0.00 H new ATOM 0 HE2 LYS A 7 9.178 -5.889 1.417 1.00 0.00 H new ATOM 0 HE3 LYS A 7 10.276 -6.919 2.313 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 10.791 -6.957 -0.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 10.284 -8.494 0.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 9.220 -7.496 -0.429 1.00 0.00 H new ATOM 149 N ILE A 8 4.113 -5.713 3.408 1.00 0.00 N ATOM 150 CA ILE A 8 3.590 -5.950 4.784 1.00 0.00 C ATOM 151 C ILE A 8 2.058 -5.944 4.782 1.00 0.00 C ATOM 152 O ILE A 8 1.424 -6.663 5.527 1.00 0.00 O ATOM 153 CB ILE A 8 4.129 -4.787 5.612 1.00 0.00 C ATOM 154 CG1 ILE A 8 5.658 -4.853 5.633 1.00 0.00 C ATOM 155 CG2 ILE A 8 3.587 -4.882 7.041 1.00 0.00 C ATOM 156 CD1 ILE A 8 6.203 -3.935 6.729 1.00 0.00 C ATOM 0 H ILE A 8 4.315 -4.739 3.182 1.00 0.00 H new ATOM 0 HA ILE A 8 3.899 -6.916 5.183 1.00 0.00 H new ATOM 0 HB ILE A 8 3.811 -3.842 5.171 1.00 0.00 H new ATOM 0 HG12 ILE A 8 5.984 -5.878 5.809 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.057 -4.554 4.664 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.972 -4.051 7.632 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.498 -4.839 7.021 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.904 -5.824 7.489 1.00 0.00 H new ATOM 0 HD11 ILE A 8 7.292 -3.987 6.739 1.00 0.00 H new ATOM 0 HD12 ILE A 8 5.890 -2.909 6.534 1.00 0.00 H new ATOM 0 HD13 ILE A 8 5.816 -4.254 7.697 1.00 0.00 H new ATOM 168 N GLY A 9 1.460 -5.138 3.947 1.00 0.00 N ATOM 169 CA GLY A 9 -0.029 -5.090 3.900 1.00 0.00 C ATOM 170 C GLY A 9 -0.496 -3.633 3.872 1.00 0.00 C ATOM 171 O GLY A 9 -1.341 -3.228 4.645 1.00 0.00 O ATOM 0 H GLY A 9 1.937 -4.513 3.297 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -0.392 -5.616 3.017 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -0.447 -5.600 4.768 1.00 0.00 H new ATOM 175 N ILE A 10 0.045 -2.843 2.986 1.00 0.00 N ATOM 176 CA ILE A 10 -0.374 -1.414 2.908 1.00 0.00 C ATOM 177 C ILE A 10 -1.262 -1.191 1.682 1.00 0.00 C ATOM 178 O ILE A 10 -2.168 -0.381 1.696 1.00 0.00 O ATOM 179 CB ILE A 10 0.928 -0.623 2.780 1.00 0.00 C ATOM 180 CG1 ILE A 10 1.751 -0.788 4.060 1.00 0.00 C ATOM 181 CG2 ILE A 10 0.607 0.858 2.570 1.00 0.00 C ATOM 182 CD1 ILE A 10 2.947 0.166 4.026 1.00 0.00 C ATOM 0 H ILE A 10 0.758 -3.124 2.313 1.00 0.00 H new ATOM 0 HA ILE A 10 -0.952 -1.105 3.779 1.00 0.00 H new ATOM 0 HB ILE A 10 1.498 -0.996 1.929 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.131 -0.580 4.932 1.00 0.00 H new ATOM 0 HG13 ILE A 10 2.096 -1.818 4.152 1.00 0.00 H new ATOM 0 HG21 ILE A 10 1.535 1.422 2.479 1.00 0.00 H new ATOM 0 HG22 ILE A 10 0.019 0.977 1.660 1.00 0.00 H new ATOM 0 HG23 ILE A 10 0.038 1.231 3.421 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.533 0.048 4.938 1.00 0.00 H new ATOM 0 HD12 ILE A 10 3.571 -0.063 3.162 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.591 1.194 3.954 1.00 0.00 H new ATOM 194 N GLY A 11 -1.010 -1.905 0.619 1.00 0.00 N ATOM 195 CA GLY A 11 -1.840 -1.735 -0.607 1.00 0.00 C ATOM 196 C GLY A 11 -3.279 -2.166 -0.317 1.00 0.00 C ATOM 197 O GLY A 11 -4.219 -1.644 -0.882 1.00 0.00 O ATOM 0 H GLY A 11 -0.265 -2.598 0.547 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.820 -0.694 -0.931 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.429 -2.330 -1.422 1.00 0.00 H new ATOM 201 N LYS A 12 -3.459 -3.117 0.560 1.00 0.00 N ATOM 202 CA LYS A 12 -4.840 -3.580 0.883 1.00 0.00 C ATOM 203 C LYS A 12 -5.670 -2.419 1.437 1.00 0.00 C ATOM 204 O LYS A 12 -6.875 -2.377 1.285 1.00 0.00 O ATOM 205 CB LYS A 12 -4.657 -4.666 1.944 1.00 0.00 C ATOM 206 CG LYS A 12 -3.865 -4.101 3.125 1.00 0.00 C ATOM 207 CD LYS A 12 -4.803 -3.890 4.315 1.00 0.00 C ATOM 208 CE LYS A 12 -4.416 -4.843 5.447 1.00 0.00 C ATOM 209 NZ LYS A 12 -5.382 -5.973 5.347 1.00 0.00 N ATOM 0 H LYS A 12 -2.712 -3.592 1.066 1.00 0.00 H new ATOM 0 HA LYS A 12 -5.366 -3.955 0.005 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -5.629 -5.025 2.283 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -4.133 -5.521 1.517 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -3.062 -4.785 3.398 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -3.398 -3.157 2.845 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -4.744 -2.857 4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -5.835 -4.067 4.013 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.389 -5.191 5.336 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -4.483 -4.351 6.417 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -5.180 -6.669 6.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -6.351 -5.613 5.463 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -5.290 -6.427 4.416 1.00 0.00 H new ATOM 223 N PHE A 13 -5.036 -1.474 2.077 1.00 0.00 N ATOM 224 CA PHE A 13 -5.794 -0.318 2.636 1.00 0.00 C ATOM 225 C PHE A 13 -6.524 0.418 1.512 1.00 0.00 C ATOM 226 O PHE A 13 -7.589 0.969 1.706 1.00 0.00 O ATOM 227 CB PHE A 13 -4.735 0.584 3.271 1.00 0.00 C ATOM 228 CG PHE A 13 -4.839 0.501 4.775 1.00 0.00 C ATOM 229 CD1 PHE A 13 -6.097 0.490 5.389 1.00 0.00 C ATOM 230 CD2 PHE A 13 -3.678 0.436 5.554 1.00 0.00 C ATOM 231 CE1 PHE A 13 -6.193 0.413 6.784 1.00 0.00 C ATOM 232 CE2 PHE A 13 -3.775 0.359 6.948 1.00 0.00 C ATOM 233 CZ PHE A 13 -5.033 0.347 7.564 1.00 0.00 C ATOM 0 H PHE A 13 -4.029 -1.452 2.237 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.548 -0.626 3.360 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.740 0.278 2.947 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -4.875 1.614 2.942 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -6.993 0.541 4.788 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -2.708 0.445 5.080 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -7.163 0.405 7.258 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -2.879 0.309 7.549 1.00 0.00 H new ATOM 0 HZ PHE A 13 -5.108 0.287 8.640 1.00 0.00 H new ATOM 243 N LEU A 14 -5.958 0.432 0.337 1.00 0.00 N ATOM 244 CA LEU A 14 -6.619 1.131 -0.801 1.00 0.00 C ATOM 245 C LEU A 14 -7.912 0.409 -1.181 1.00 0.00 C ATOM 246 O LEU A 14 -8.790 0.974 -1.804 1.00 0.00 O ATOM 247 CB LEU A 14 -5.609 1.065 -1.946 1.00 0.00 C ATOM 248 CG LEU A 14 -6.082 1.958 -3.093 1.00 0.00 C ATOM 249 CD1 LEU A 14 -6.104 3.415 -2.627 1.00 0.00 C ATOM 250 CD2 LEU A 14 -5.124 1.818 -4.278 1.00 0.00 C ATOM 0 H LEU A 14 -5.066 -0.010 0.115 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.889 2.158 -0.557 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -4.628 1.389 -1.599 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.501 0.037 -2.292 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.084 1.657 -3.398 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.441 4.053 -3.444 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -6.785 3.517 -1.782 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.101 3.715 -2.322 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.461 2.455 -5.096 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.122 2.119 -3.973 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.106 0.780 -4.610 1.00 0.00 H new ATOM 262 N HIS A 15 -8.038 -0.836 -0.813 1.00 0.00 N ATOM 263 CA HIS A 15 -9.276 -1.593 -1.153 1.00 0.00 C ATOM 264 C HIS A 15 -10.397 -1.231 -0.187 1.00 0.00 C ATOM 265 O HIS A 15 -11.438 -0.736 -0.572 1.00 0.00 O ATOM 266 CB HIS A 15 -8.897 -3.066 -1.006 1.00 0.00 C ATOM 267 CG HIS A 15 -9.813 -3.906 -1.852 1.00 0.00 C ATOM 268 ND1 HIS A 15 -11.133 -4.143 -1.500 1.00 0.00 N ATOM 269 CD2 HIS A 15 -9.616 -4.568 -3.039 1.00 0.00 C ATOM 270 CE1 HIS A 15 -11.674 -4.917 -2.459 1.00 0.00 C ATOM 271 NE2 HIS A 15 -10.793 -5.206 -3.419 1.00 0.00 N ATOM 0 H HIS A 15 -7.337 -1.362 -0.291 1.00 0.00 H new ATOM 0 HA HIS A 15 -9.635 -1.364 -2.156 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -7.862 -3.218 -1.311 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -8.970 -3.369 0.039 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -8.689 -4.590 -3.593 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -12.697 -5.262 -2.452 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -10.949 -5.773 -4.252 1.00 0.00 H new ATOM 279 N SER A 16 -10.183 -1.478 1.065 1.00 0.00 N ATOM 280 CA SER A 16 -11.222 -1.157 2.087 1.00 0.00 C ATOM 281 C SER A 16 -11.478 0.351 2.126 1.00 0.00 C ATOM 282 O SER A 16 -12.423 0.817 2.731 1.00 0.00 O ATOM 283 CB SER A 16 -10.636 -1.641 3.412 1.00 0.00 C ATOM 284 OG SER A 16 -11.305 -0.993 4.486 1.00 0.00 O ATOM 0 H SER A 16 -9.328 -1.892 1.435 1.00 0.00 H new ATOM 0 HA SER A 16 -12.178 -1.632 1.869 1.00 0.00 H new ATOM 0 HB2 SER A 16 -10.747 -2.722 3.499 1.00 0.00 H new ATOM 0 HB3 SER A 16 -9.568 -1.426 3.451 1.00 0.00 H new ATOM 0 HG SER A 16 -10.932 -1.303 5.338 1.00 0.00 H new ATOM 290 N ALA A 17 -10.644 1.111 1.479 1.00 0.00 N ATOM 291 CA ALA A 17 -10.833 2.590 1.469 1.00 0.00 C ATOM 292 C ALA A 17 -11.698 3.001 0.275 1.00 0.00 C ATOM 293 O ALA A 17 -12.554 3.856 0.382 1.00 0.00 O ATOM 294 CB ALA A 17 -9.423 3.167 1.337 1.00 0.00 C ATOM 0 H ALA A 17 -9.837 0.774 0.955 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.337 2.951 2.365 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -9.475 4.256 1.322 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.817 2.844 2.184 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -8.970 2.813 0.411 1.00 0.00 H new ATOM 300 N LYS A 18 -11.484 2.395 -0.862 1.00 0.00 N ATOM 301 CA LYS A 18 -12.298 2.750 -2.061 1.00 0.00 C ATOM 302 C LYS A 18 -13.660 2.058 -1.995 1.00 0.00 C ATOM 303 O LYS A 18 -14.544 2.324 -2.786 1.00 0.00 O ATOM 304 CB LYS A 18 -11.495 2.236 -3.257 1.00 0.00 C ATOM 305 CG LYS A 18 -10.525 3.319 -3.730 1.00 0.00 C ATOM 306 CD LYS A 18 -11.310 4.440 -4.415 1.00 0.00 C ATOM 307 CE LYS A 18 -10.340 5.367 -5.150 1.00 0.00 C ATOM 308 NZ LYS A 18 -10.148 6.525 -4.232 1.00 0.00 N ATOM 0 H LYS A 18 -10.782 1.671 -1.013 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.486 3.822 -2.129 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.944 1.337 -2.979 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.169 1.959 -4.068 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.966 3.717 -2.883 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.797 2.894 -4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -12.029 4.018 -5.117 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.879 5.004 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.394 4.866 -5.357 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.748 5.686 -6.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -9.494 7.207 -4.666 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.064 6.986 -4.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.752 6.191 -3.330 1.00 0.00 H new ATOM 322 N LYS A 19 -13.833 1.176 -1.055 1.00 0.00 N ATOM 323 CA LYS A 19 -15.134 0.461 -0.926 1.00 0.00 C ATOM 324 C LYS A 19 -15.648 0.561 0.512 1.00 0.00 C ATOM 325 O LYS A 19 -16.685 0.029 0.852 1.00 0.00 O ATOM 326 CB LYS A 19 -14.821 -0.992 -1.283 1.00 0.00 C ATOM 327 CG LYS A 19 -16.126 -1.752 -1.526 1.00 0.00 C ATOM 328 CD LYS A 19 -15.999 -3.174 -0.977 1.00 0.00 C ATOM 329 CE LYS A 19 -16.398 -3.189 0.499 1.00 0.00 C ATOM 330 NZ LYS A 19 -16.096 -4.570 0.965 1.00 0.00 N ATOM 0 H LYS A 19 -13.127 0.917 -0.366 1.00 0.00 H new ATOM 0 HA LYS A 19 -15.906 0.883 -1.570 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -14.194 -1.031 -2.174 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -14.259 -1.463 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.955 -1.236 -1.041 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.349 -1.781 -2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.637 -3.852 -1.544 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -14.975 -3.529 -1.091 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.835 -2.449 1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -17.454 -2.952 0.625 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.344 -4.659 1.971 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -16.651 -5.253 0.410 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -15.082 -4.765 0.839 1.00 0.00 H new ATOM 344 N PHE A 20 -14.925 1.242 1.361 1.00 0.00 N ATOM 345 CA PHE A 20 -15.366 1.380 2.777 1.00 0.00 C ATOM 346 C PHE A 20 -14.665 2.576 3.426 1.00 0.00 C ATOM 347 O PHE A 20 -14.563 2.659 4.634 1.00 0.00 O ATOM 348 CB PHE A 20 -14.943 0.076 3.454 1.00 0.00 C ATOM 349 CG PHE A 20 -16.091 -0.464 4.273 1.00 0.00 C ATOM 350 CD1 PHE A 20 -16.849 0.402 5.070 1.00 0.00 C ATOM 351 CD2 PHE A 20 -16.395 -1.830 4.238 1.00 0.00 C ATOM 352 CE1 PHE A 20 -17.913 -0.099 5.831 1.00 0.00 C ATOM 353 CE2 PHE A 20 -17.460 -2.330 4.998 1.00 0.00 C ATOM 354 CZ PHE A 20 -18.218 -1.464 5.795 1.00 0.00 C ATOM 0 H PHE A 20 -14.047 1.709 1.133 1.00 0.00 H new ATOM 0 HA PHE A 20 -16.439 1.551 2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -14.643 -0.655 2.703 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -14.077 0.250 4.093 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -16.614 1.456 5.098 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -15.808 -2.498 3.625 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -18.498 0.569 6.446 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -17.696 -3.383 4.969 1.00 0.00 H new ATOM 0 HZ PHE A 20 -19.038 -1.850 6.382 1.00 0.00 H new HETATM 364 N NH2 A 21 -14.170 3.512 2.663 1.00 0.00 N TER 367 NH2 A 21