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+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 159:sc= -0.428 (180deg=-1.99!) USER MOD Single : A 6 LYS NZ :NH3+ 154:sc= 0 (180deg=-0.395) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ -121:sc= 0 (180deg=-0.227) USER MOD Single : A 15 HIS : no HD1:sc= -0.111 X(o=-0.11,f=0) USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 156:sc= 0 (180deg=-0.518) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 17.361 -12.452 -12.410 1.00 0.00 N ATOM 2 CA LYS A 1 17.285 -13.688 -11.573 1.00 0.00 C ATOM 3 C LYS A 1 15.870 -13.864 -11.013 1.00 0.00 C ATOM 4 O LYS A 1 15.303 -12.957 -10.436 1.00 0.00 O ATOM 5 CB LYS A 1 18.290 -13.469 -10.439 1.00 0.00 C ATOM 6 CG LYS A 1 19.678 -13.927 -10.892 1.00 0.00 C ATOM 7 CD LYS A 1 19.858 -15.411 -10.568 1.00 0.00 C ATOM 8 CE LYS A 1 20.422 -16.135 -11.793 1.00 0.00 C ATOM 9 NZ LYS A 1 21.849 -16.400 -11.457 1.00 0.00 N ATOM 0 H1 LYS A 1 18.326 -12.344 -12.784 1.00 0.00 H new ATOM 0 H2 LYS A 1 16.690 -12.526 -13.201 1.00 0.00 H new ATOM 0 H3 LYS A 1 17.121 -11.624 -11.829 1.00 0.00 H new ATOM 0 HA LYS A 1 17.512 -14.586 -12.147 1.00 0.00 H new ATOM 0 HB2 LYS A 1 18.316 -12.416 -10.160 1.00 0.00 H new ATOM 0 HB3 LYS A 1 17.983 -14.026 -9.554 1.00 0.00 H new ATOM 0 HG2 LYS A 1 19.796 -13.761 -11.963 1.00 0.00 H new ATOM 0 HG3 LYS A 1 20.448 -13.339 -10.392 1.00 0.00 H new ATOM 0 HD2 LYS A 1 20.532 -15.530 -9.720 1.00 0.00 H new ATOM 0 HD3 LYS A 1 18.903 -15.850 -10.280 1.00 0.00 H new ATOM 0 HE2 LYS A 1 19.883 -17.062 -11.987 1.00 0.00 H new ATOM 0 HE3 LYS A 1 20.334 -15.522 -12.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 22.306 -16.895 -12.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 22.338 -15.499 -11.284 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 21.901 -16.991 -10.603 1.00 0.00 H new ATOM 25 N ALA A 2 15.296 -15.023 -11.184 1.00 0.00 N ATOM 26 CA ALA A 2 13.917 -15.258 -10.667 1.00 0.00 C ATOM 27 C ALA A 2 13.780 -14.730 -9.237 1.00 0.00 C ATOM 28 O ALA A 2 14.149 -15.386 -8.283 1.00 0.00 O ATOM 29 CB ALA A 2 13.737 -16.777 -10.700 1.00 0.00 C ATOM 0 H ALA A 2 15.722 -15.818 -11.660 1.00 0.00 H new ATOM 0 HA ALA A 2 13.163 -14.743 -11.262 1.00 0.00 H new ATOM 0 HB1 ALA A 2 12.743 -17.034 -10.333 1.00 0.00 H new ATOM 0 HB2 ALA A 2 13.850 -17.135 -11.723 1.00 0.00 H new ATOM 0 HB3 ALA A 2 14.490 -17.246 -10.067 1.00 0.00 H new ATOM 35 N LYS A 3 13.245 -13.550 -9.083 1.00 0.00 N ATOM 36 CA LYS A 3 13.076 -12.977 -7.718 1.00 0.00 C ATOM 37 C LYS A 3 12.077 -11.821 -7.759 1.00 0.00 C ATOM 38 O LYS A 3 12.290 -10.826 -8.422 1.00 0.00 O ATOM 39 CB LYS A 3 14.463 -12.475 -7.320 1.00 0.00 C ATOM 40 CG LYS A 3 14.646 -12.637 -5.811 1.00 0.00 C ATOM 41 CD LYS A 3 15.112 -14.062 -5.506 1.00 0.00 C ATOM 42 CE LYS A 3 16.486 -14.295 -6.137 1.00 0.00 C ATOM 43 NZ LYS A 3 17.269 -13.069 -5.817 1.00 0.00 N ATOM 0 H LYS A 3 12.917 -12.957 -9.845 1.00 0.00 H new ATOM 0 HA LYS A 3 12.692 -13.708 -7.006 1.00 0.00 H new ATOM 0 HB2 LYS A 3 15.232 -13.035 -7.853 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.578 -11.428 -7.601 1.00 0.00 H new ATOM 0 HG2 LYS A 3 15.377 -11.917 -5.443 1.00 0.00 H new ATOM 0 HG3 LYS A 3 13.708 -12.431 -5.296 1.00 0.00 H new ATOM 0 HD2 LYS A 3 15.164 -14.216 -4.428 1.00 0.00 H new ATOM 0 HD3 LYS A 3 14.394 -14.783 -5.897 1.00 0.00 H new ATOM 0 HE2 LYS A 3 16.962 -15.186 -5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 3 16.406 -14.443 -7.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 18.285 -13.278 -5.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 17.023 -12.315 -6.489 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 17.046 -12.757 -4.850 1.00 0.00 H new ATOM 57 N LEU A 4 10.982 -11.947 -7.061 1.00 0.00 N ATOM 58 CA LEU A 4 9.967 -10.856 -7.070 1.00 0.00 C ATOM 59 C LEU A 4 9.483 -10.561 -5.646 1.00 0.00 C ATOM 60 O LEU A 4 8.641 -9.711 -5.433 1.00 0.00 O ATOM 61 CB LEU A 4 8.825 -11.396 -7.931 1.00 0.00 C ATOM 62 CG LEU A 4 8.210 -12.620 -7.251 1.00 0.00 C ATOM 63 CD1 LEU A 4 6.696 -12.438 -7.146 1.00 0.00 C ATOM 64 CD2 LEU A 4 8.515 -13.870 -8.079 1.00 0.00 C ATOM 0 H LEU A 4 10.747 -12.756 -6.486 1.00 0.00 H new ATOM 0 HA LEU A 4 10.367 -9.920 -7.460 1.00 0.00 H new ATOM 0 HB2 LEU A 4 8.067 -10.626 -8.073 1.00 0.00 H new ATOM 0 HB3 LEU A 4 9.196 -11.664 -8.920 1.00 0.00 H new ATOM 0 HG LEU A 4 8.633 -12.732 -6.253 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.257 -13.310 -6.661 1.00 0.00 H new ATOM 0 HD12 LEU A 4 6.477 -11.547 -6.557 1.00 0.00 H new ATOM 0 HD13 LEU A 4 6.273 -12.327 -8.144 1.00 0.00 H new ATOM 0 HD21 LEU A 4 8.077 -14.743 -7.595 1.00 0.00 H new ATOM 0 HD22 LEU A 4 8.091 -13.758 -9.077 1.00 0.00 H new ATOM 0 HD23 LEU A 4 9.594 -14.001 -8.156 1.00 0.00 H new ATOM 76 N PHE A 5 10.009 -11.251 -4.671 1.00 0.00 N ATOM 77 CA PHE A 5 9.575 -10.999 -3.265 1.00 0.00 C ATOM 78 C PHE A 5 10.019 -9.602 -2.825 1.00 0.00 C ATOM 79 O PHE A 5 10.982 -9.446 -2.101 1.00 0.00 O ATOM 80 CB PHE A 5 10.272 -12.074 -2.432 1.00 0.00 C ATOM 81 CG PHE A 5 9.994 -11.834 -0.966 1.00 0.00 C ATOM 82 CD1 PHE A 5 8.699 -12.000 -0.463 1.00 0.00 C ATOM 83 CD2 PHE A 5 11.033 -11.446 -0.112 1.00 0.00 C ATOM 84 CE1 PHE A 5 8.443 -11.779 0.896 1.00 0.00 C ATOM 85 CE2 PHE A 5 10.777 -11.225 1.246 1.00 0.00 C ATOM 86 CZ PHE A 5 9.482 -11.390 1.750 1.00 0.00 C ATOM 0 H PHE A 5 10.718 -11.976 -4.785 1.00 0.00 H new ATOM 0 HA PHE A 5 8.492 -11.041 -3.151 1.00 0.00 H new ATOM 0 HB2 PHE A 5 9.917 -13.062 -2.723 1.00 0.00 H new ATOM 0 HB3 PHE A 5 11.346 -12.054 -2.618 1.00 0.00 H new ATOM 0 HD1 PHE A 5 7.897 -12.298 -1.122 1.00 0.00 H new ATOM 0 HD2 PHE A 5 12.032 -11.317 -0.501 1.00 0.00 H new ATOM 0 HE1 PHE A 5 7.444 -11.909 1.285 1.00 0.00 H new ATOM 0 HE2 PHE A 5 11.579 -10.927 1.905 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.284 -11.217 2.798 1.00 0.00 H new ATOM 96 N LYS A 6 9.329 -8.586 -3.264 1.00 0.00 N ATOM 97 CA LYS A 6 9.718 -7.199 -2.879 1.00 0.00 C ATOM 98 C LYS A 6 8.483 -6.384 -2.484 1.00 0.00 C ATOM 99 O LYS A 6 8.579 -5.212 -2.178 1.00 0.00 O ATOM 100 CB LYS A 6 10.357 -6.612 -4.138 1.00 0.00 C ATOM 101 CG LYS A 6 11.844 -6.964 -4.174 1.00 0.00 C ATOM 102 CD LYS A 6 12.670 -5.695 -3.963 1.00 0.00 C ATOM 103 CE LYS A 6 13.518 -5.423 -5.207 1.00 0.00 C ATOM 104 NZ LYS A 6 12.537 -5.100 -6.282 1.00 0.00 N ATOM 0 H LYS A 6 8.513 -8.655 -3.872 1.00 0.00 H new ATOM 0 HA LYS A 6 10.393 -7.184 -2.023 1.00 0.00 H new ATOM 0 HB2 LYS A 6 9.860 -7.003 -5.026 1.00 0.00 H new ATOM 0 HB3 LYS A 6 10.229 -5.530 -4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 6 12.075 -7.695 -3.399 1.00 0.00 H new ATOM 0 HG3 LYS A 6 12.098 -7.422 -5.130 1.00 0.00 H new ATOM 0 HD2 LYS A 6 12.012 -4.849 -3.767 1.00 0.00 H new ATOM 0 HD3 LYS A 6 13.313 -5.808 -3.090 1.00 0.00 H new ATOM 0 HE2 LYS A 6 14.208 -4.595 -5.041 1.00 0.00 H new ATOM 0 HE3 LYS A 6 14.121 -6.292 -5.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 12.992 -4.498 -6.998 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 12.209 -5.980 -6.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 11.725 -4.596 -5.871 1.00 0.00 H new ATOM 118 N LYS A 7 7.325 -6.988 -2.498 1.00 0.00 N ATOM 119 CA LYS A 7 6.092 -6.229 -2.135 1.00 0.00 C ATOM 120 C LYS A 7 4.890 -7.166 -2.025 1.00 0.00 C ATOM 121 O LYS A 7 5.026 -8.368 -1.910 1.00 0.00 O ATOM 122 CB LYS A 7 5.888 -5.246 -3.288 1.00 0.00 C ATOM 123 CG LYS A 7 5.540 -3.865 -2.731 1.00 0.00 C ATOM 124 CD LYS A 7 6.148 -2.786 -3.631 1.00 0.00 C ATOM 125 CE LYS A 7 5.030 -1.957 -4.266 1.00 0.00 C ATOM 126 NZ LYS A 7 5.711 -1.102 -5.279 1.00 0.00 N ATOM 0 H LYS A 7 7.179 -7.967 -2.743 1.00 0.00 H new ATOM 0 HA LYS A 7 6.190 -5.730 -1.171 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.793 -5.187 -3.893 1.00 0.00 H new ATOM 0 HB3 LYS A 7 5.089 -5.597 -3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 7 4.458 -3.744 -2.679 1.00 0.00 H new ATOM 0 HG3 LYS A 7 5.921 -3.764 -1.715 1.00 0.00 H new ATOM 0 HD2 LYS A 7 6.807 -2.141 -3.049 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.758 -3.247 -4.407 1.00 0.00 H new ATOM 0 HE2 LYS A 7 4.279 -2.597 -4.730 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.516 -1.351 -3.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 5.008 -0.504 -5.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.415 -0.499 -4.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 6.186 -1.706 -5.980 1.00 0.00 H new ATOM 140 N ILE A 8 3.712 -6.613 -2.061 1.00 0.00 N ATOM 141 CA ILE A 8 2.481 -7.447 -1.961 1.00 0.00 C ATOM 142 C ILE A 8 1.556 -7.143 -3.142 1.00 0.00 C ATOM 143 O ILE A 8 0.974 -8.030 -3.733 1.00 0.00 O ATOM 144 CB ILE A 8 1.828 -7.026 -0.643 1.00 0.00 C ATOM 145 CG1 ILE A 8 2.902 -6.938 0.447 1.00 0.00 C ATOM 146 CG2 ILE A 8 0.769 -8.059 -0.245 1.00 0.00 C ATOM 147 CD1 ILE A 8 2.239 -6.888 1.827 1.00 0.00 C ATOM 0 H ILE A 8 3.546 -5.611 -2.156 1.00 0.00 H new ATOM 0 HA ILE A 8 2.693 -8.516 -1.985 1.00 0.00 H new ATOM 0 HB ILE A 8 1.352 -6.053 -0.762 1.00 0.00 H new ATOM 0 HG12 ILE A 8 3.568 -7.799 0.384 1.00 0.00 H new ATOM 0 HG13 ILE A 8 3.515 -6.049 0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 8 0.303 -7.760 0.694 1.00 0.00 H new ATOM 0 HG22 ILE A 8 0.009 -8.119 -1.024 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.240 -9.034 -0.122 1.00 0.00 H new ATOM 0 HD11 ILE A 8 3.007 -6.826 2.598 1.00 0.00 H new ATOM 0 HD12 ILE A 8 1.592 -6.013 1.888 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.646 -7.790 1.978 1.00 0.00 H new ATOM 159 N GLY A 9 1.426 -5.894 -3.495 1.00 0.00 N ATOM 160 CA GLY A 9 0.549 -5.529 -4.645 1.00 0.00 C ATOM 161 C GLY A 9 -0.875 -5.289 -4.156 1.00 0.00 C ATOM 162 O GLY A 9 -1.608 -4.487 -4.701 1.00 0.00 O ATOM 0 H GLY A 9 1.889 -5.109 -3.037 1.00 0.00 H new ATOM 0 HA2 GLY A 9 0.931 -4.633 -5.134 1.00 0.00 H new ATOM 0 HA3 GLY A 9 0.558 -6.326 -5.388 1.00 0.00 H new ATOM 166 N ILE A 10 -1.272 -5.982 -3.135 1.00 0.00 N ATOM 167 CA ILE A 10 -2.649 -5.812 -2.598 1.00 0.00 C ATOM 168 C ILE A 10 -2.651 -4.776 -1.474 1.00 0.00 C ATOM 169 O ILE A 10 -3.687 -4.303 -1.049 1.00 0.00 O ATOM 170 CB ILE A 10 -3.043 -7.191 -2.061 1.00 0.00 C ATOM 171 CG1 ILE A 10 -2.462 -8.288 -2.963 1.00 0.00 C ATOM 172 CG2 ILE A 10 -4.566 -7.314 -2.032 1.00 0.00 C ATOM 173 CD1 ILE A 10 -2.835 -8.008 -4.421 1.00 0.00 C ATOM 0 H ILE A 10 -0.699 -6.667 -2.642 1.00 0.00 H new ATOM 0 HA ILE A 10 -3.347 -5.459 -3.357 1.00 0.00 H new ATOM 0 HB ILE A 10 -2.647 -7.306 -1.052 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.378 -8.324 -2.855 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.845 -9.262 -2.660 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -4.845 -8.296 -1.650 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -4.981 -6.541 -1.385 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.960 -7.192 -3.041 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.421 -8.789 -5.059 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.920 -7.994 -4.523 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.430 -7.042 -4.721 1.00 0.00 H new ATOM 185 N GLY A 11 -1.496 -4.425 -0.990 1.00 0.00 N ATOM 186 CA GLY A 11 -1.422 -3.420 0.109 1.00 0.00 C ATOM 187 C GLY A 11 -1.809 -2.041 -0.424 1.00 0.00 C ATOM 188 O GLY A 11 -1.979 -1.099 0.325 1.00 0.00 O ATOM 0 H GLY A 11 -0.597 -4.789 -1.306 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -2.090 -3.706 0.922 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.413 -3.391 0.520 1.00 0.00 H new ATOM 192 N LYS A 12 -1.949 -1.916 -1.713 1.00 0.00 N ATOM 193 CA LYS A 12 -2.324 -0.601 -2.303 1.00 0.00 C ATOM 194 C LYS A 12 -3.847 -0.423 -2.292 1.00 0.00 C ATOM 195 O LYS A 12 -4.359 0.588 -1.853 1.00 0.00 O ATOM 196 CB LYS A 12 -1.801 -0.662 -3.736 1.00 0.00 C ATOM 197 CG LYS A 12 -1.298 0.719 -4.151 1.00 0.00 C ATOM 198 CD LYS A 12 0.226 0.773 -4.020 1.00 0.00 C ATOM 199 CE LYS A 12 0.704 2.214 -4.221 1.00 0.00 C ATOM 200 NZ LYS A 12 0.567 2.470 -5.683 1.00 0.00 N ATOM 0 H LYS A 12 -1.819 -2.671 -2.387 1.00 0.00 H new ATOM 0 HA LYS A 12 -1.909 0.239 -1.746 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -0.995 -1.392 -3.810 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -2.592 -0.991 -4.410 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -1.592 0.930 -5.179 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -1.754 1.486 -3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 12 0.530 0.411 -3.038 1.00 0.00 H new ATOM 0 HD3 LYS A 12 0.689 0.118 -4.759 1.00 0.00 H new ATOM 0 HE2 LYS A 12 0.102 2.913 -3.641 1.00 0.00 H new ATOM 0 HE3 LYS A 12 1.737 2.336 -3.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 1.495 2.721 -6.080 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 0.210 1.614 -6.153 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -0.099 3.254 -5.837 1.00 0.00 H new ATOM 214 N PHE A 13 -4.573 -1.394 -2.776 1.00 0.00 N ATOM 215 CA PHE A 13 -6.061 -1.277 -2.799 1.00 0.00 C ATOM 216 C PHE A 13 -6.606 -1.106 -1.389 1.00 0.00 C ATOM 217 O PHE A 13 -7.332 -0.180 -1.091 1.00 0.00 O ATOM 218 CB PHE A 13 -6.547 -2.595 -3.395 1.00 0.00 C ATOM 219 CG PHE A 13 -7.929 -2.406 -3.972 1.00 0.00 C ATOM 220 CD1 PHE A 13 -8.155 -1.422 -4.941 1.00 0.00 C ATOM 221 CD2 PHE A 13 -8.986 -3.218 -3.539 1.00 0.00 C ATOM 222 CE1 PHE A 13 -9.437 -1.247 -5.476 1.00 0.00 C ATOM 223 CE2 PHE A 13 -10.268 -3.042 -4.073 1.00 0.00 C ATOM 224 CZ PHE A 13 -10.493 -2.058 -5.043 1.00 0.00 C ATOM 0 H PHE A 13 -4.201 -2.264 -3.157 1.00 0.00 H new ATOM 0 HA PHE A 13 -6.394 -0.413 -3.374 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -5.860 -2.931 -4.172 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -6.564 -3.369 -2.628 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -7.340 -0.797 -5.276 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -8.811 -3.980 -2.793 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -9.611 -0.486 -6.223 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -11.083 -3.665 -3.737 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.481 -1.924 -5.457 1.00 0.00 H new ATOM 234 N LEU A 14 -6.256 -2.004 -0.527 1.00 0.00 N ATOM 235 CA LEU A 14 -6.741 -1.929 0.881 1.00 0.00 C ATOM 236 C LEU A 14 -6.546 -0.516 1.417 1.00 0.00 C ATOM 237 O LEU A 14 -7.220 -0.081 2.329 1.00 0.00 O ATOM 238 CB LEU A 14 -5.880 -2.927 1.657 1.00 0.00 C ATOM 239 CG LEU A 14 -6.732 -4.125 2.084 1.00 0.00 C ATOM 240 CD1 LEU A 14 -5.946 -4.983 3.075 1.00 0.00 C ATOM 241 CD2 LEU A 14 -8.017 -3.631 2.752 1.00 0.00 C ATOM 0 H LEU A 14 -5.649 -2.798 -0.732 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.802 -2.163 0.970 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.049 -3.263 1.037 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -5.449 -2.444 2.534 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.984 -4.718 1.205 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.553 -5.836 3.379 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.031 -5.339 2.602 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.693 -4.387 3.952 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -8.621 -4.486 3.055 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.765 -3.036 3.630 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -8.581 -3.019 2.048 1.00 0.00 H new ATOM 253 N HIS A 15 -5.632 0.202 0.843 1.00 0.00 N ATOM 254 CA HIS A 15 -5.379 1.594 1.292 1.00 0.00 C ATOM 255 C HIS A 15 -6.404 2.529 0.646 1.00 0.00 C ATOM 256 O HIS A 15 -7.143 3.223 1.318 1.00 0.00 O ATOM 257 CB HIS A 15 -3.969 1.898 0.795 1.00 0.00 C ATOM 258 CG HIS A 15 -3.244 2.735 1.811 1.00 0.00 C ATOM 259 ND1 HIS A 15 -2.697 3.970 1.504 1.00 0.00 N ATOM 260 CD2 HIS A 15 -2.959 2.518 3.138 1.00 0.00 C ATOM 261 CE1 HIS A 15 -2.115 4.445 2.620 1.00 0.00 C ATOM 262 NE2 HIS A 15 -2.245 3.599 3.645 1.00 0.00 N ATOM 0 H HIS A 15 -5.042 -0.117 0.074 1.00 0.00 H new ATOM 0 HA HIS A 15 -5.465 1.725 2.371 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -3.426 0.969 0.621 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -4.015 2.424 -0.158 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -3.246 1.642 3.701 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -1.605 5.395 2.680 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -1.896 3.720 4.596 1.00 0.00 H new ATOM 270 N SER A 16 -6.466 2.540 -0.657 1.00 0.00 N ATOM 271 CA SER A 16 -7.455 3.414 -1.343 1.00 0.00 C ATOM 272 C SER A 16 -8.863 2.875 -1.103 1.00 0.00 C ATOM 273 O SER A 16 -9.848 3.556 -1.306 1.00 0.00 O ATOM 274 CB SER A 16 -7.093 3.343 -2.825 1.00 0.00 C ATOM 275 OG SER A 16 -7.872 2.332 -3.448 1.00 0.00 O ATOM 0 H SER A 16 -5.875 1.982 -1.274 1.00 0.00 H new ATOM 0 HA SER A 16 -7.434 4.440 -0.977 1.00 0.00 H new ATOM 0 HB2 SER A 16 -7.275 4.306 -3.303 1.00 0.00 H new ATOM 0 HB3 SER A 16 -6.031 3.125 -2.942 1.00 0.00 H new ATOM 0 HG SER A 16 -7.644 2.284 -4.400 1.00 0.00 H new ATOM 281 N ALA A 17 -8.956 1.655 -0.658 1.00 0.00 N ATOM 282 CA ALA A 17 -10.294 1.058 -0.383 1.00 0.00 C ATOM 283 C ALA A 17 -10.852 1.644 0.912 1.00 0.00 C ATOM 284 O ALA A 17 -12.004 2.021 0.992 1.00 0.00 O ATOM 285 CB ALA A 17 -10.040 -0.442 -0.229 1.00 0.00 C ATOM 0 H ALA A 17 -8.162 1.042 -0.472 1.00 0.00 H new ATOM 0 HA ALA A 17 -11.016 1.261 -1.174 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -10.982 -0.951 -0.024 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -9.608 -0.834 -1.150 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.349 -0.611 0.597 1.00 0.00 H new ATOM 291 N LYS A 18 -10.033 1.734 1.925 1.00 0.00 N ATOM 292 CA LYS A 18 -10.508 2.309 3.212 1.00 0.00 C ATOM 293 C LYS A 18 -10.542 3.834 3.116 1.00 0.00 C ATOM 294 O LYS A 18 -11.041 4.513 3.990 1.00 0.00 O ATOM 295 CB LYS A 18 -9.483 1.854 4.255 1.00 0.00 C ATOM 296 CG LYS A 18 -9.524 0.328 4.382 1.00 0.00 C ATOM 297 CD LYS A 18 -8.172 -0.181 4.886 1.00 0.00 C ATOM 298 CE LYS A 18 -8.357 -0.861 6.244 1.00 0.00 C ATOM 299 NZ LYS A 18 -7.353 -1.961 6.264 1.00 0.00 N ATOM 0 H LYS A 18 -9.058 1.434 1.915 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.515 1.982 3.469 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -8.484 2.178 3.964 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -9.700 2.315 5.218 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.315 0.031 5.070 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -9.756 -0.121 3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -7.746 -0.884 4.170 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -7.470 0.648 4.975 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.191 -0.160 7.062 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.370 -1.249 6.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.125 -2.205 7.249 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.743 -2.796 5.782 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -6.489 -1.651 5.775 1.00 0.00 H new ATOM 313 N LYS A 19 -10.016 4.377 2.053 1.00 0.00 N ATOM 314 CA LYS A 19 -10.019 5.860 1.891 1.00 0.00 C ATOM 315 C LYS A 19 -11.389 6.342 1.406 1.00 0.00 C ATOM 316 O LYS A 19 -12.076 7.074 2.089 1.00 0.00 O ATOM 317 CB LYS A 19 -8.948 6.148 0.839 1.00 0.00 C ATOM 318 CG LYS A 19 -7.758 6.849 1.499 1.00 0.00 C ATOM 319 CD LYS A 19 -8.174 8.252 1.950 1.00 0.00 C ATOM 320 CE LYS A 19 -7.868 8.422 3.441 1.00 0.00 C ATOM 321 NZ LYS A 19 -8.252 9.827 3.759 1.00 0.00 N ATOM 0 H LYS A 19 -9.584 3.858 1.289 1.00 0.00 H new ATOM 0 HA LYS A 19 -9.818 6.375 2.831 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.623 5.218 0.372 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -9.360 6.775 0.048 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -7.410 6.269 2.354 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -6.926 6.913 0.798 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -7.640 9.005 1.370 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -9.238 8.404 1.767 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -8.435 7.712 4.043 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -6.813 8.245 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -8.070 10.017 4.765 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -7.691 10.481 3.176 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -9.263 9.965 3.558 1.00 0.00 H new ATOM 335 N PHE A 20 -11.795 5.941 0.229 1.00 0.00 N ATOM 336 CA PHE A 20 -13.118 6.384 -0.292 1.00 0.00 C ATOM 337 C PHE A 20 -14.206 5.381 0.099 1.00 0.00 C ATOM 338 O PHE A 20 -15.183 5.733 0.730 1.00 0.00 O ATOM 339 CB PHE A 20 -12.948 6.431 -1.809 1.00 0.00 C ATOM 340 CG PHE A 20 -13.849 7.500 -2.382 1.00 0.00 C ATOM 341 CD1 PHE A 20 -13.883 8.771 -1.796 1.00 0.00 C ATOM 342 CD2 PHE A 20 -14.648 7.223 -3.499 1.00 0.00 C ATOM 343 CE1 PHE A 20 -14.714 9.765 -2.325 1.00 0.00 C ATOM 344 CE2 PHE A 20 -15.481 8.218 -4.027 1.00 0.00 C ATOM 345 CZ PHE A 20 -15.514 9.489 -3.440 1.00 0.00 C ATOM 0 H PHE A 20 -11.267 5.327 -0.391 1.00 0.00 H new ATOM 0 HA PHE A 20 -13.420 7.349 0.114 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -11.909 6.641 -2.063 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -13.193 5.462 -2.244 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -13.267 8.985 -0.935 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -14.622 6.243 -3.953 1.00 0.00 H new ATOM 0 HE1 PHE A 20 -14.738 10.745 -1.873 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -16.098 8.005 -4.887 1.00 0.00 H new ATOM 0 HZ PHE A 20 -16.156 10.256 -3.847 1.00 0.00 H new HETATM 355 N NH2 A 21 -14.078 4.130 -0.254 1.00 0.00 N TER 358 NH2 A 21