USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 160 hydrogens (5 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -3.293 14.076 -2.230 1.00 0.00 C HETATM 2 O ACE A 1 -3.674 12.926 -2.352 1.00 0.00 O HETATM 3 CH3 ACE A 1 -4.261 15.197 -1.845 1.00 0.00 C HETATM 0 H1 ACE A 1 -3.935 15.655 -0.911 1.00 0.00 H new HETATM 0 H2 ACE A 1 -4.277 15.951 -2.632 1.00 0.00 H new HETATM 0 H3 ACE A 1 -5.262 14.785 -1.717 1.00 0.00 H new ATOM 7 N ASP A 2 -2.043 14.397 -2.420 1.00 0.00 N ATOM 8 CA ASP A 2 -1.063 13.345 -2.792 1.00 0.00 C ATOM 9 C ASP A 2 -0.865 12.397 -1.627 1.00 0.00 C ATOM 10 O ASP A 2 -0.552 11.236 -1.804 1.00 0.00 O ATOM 11 CB ASP A 2 0.228 14.086 -3.127 1.00 0.00 C ATOM 12 CG ASP A 2 0.735 13.632 -4.498 1.00 0.00 C ATOM 13 OD1 ASP A 2 -0.079 13.515 -5.399 1.00 0.00 O ATOM 14 OD2 ASP A 2 1.927 13.411 -4.622 1.00 0.00 O ATOM 0 H ASP A 2 -1.661 15.339 -2.334 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.398 12.744 -3.638 1.00 0.00 H new ATOM 0 HB2 ASP A 2 0.052 15.162 -3.130 1.00 0.00 H new ATOM 0 HB3 ASP A 2 0.982 13.888 -2.365 1.00 0.00 H new ATOM 19 N TRP A 3 -1.088 12.861 -0.438 1.00 0.00 N ATOM 20 CA TRP A 3 -0.954 11.953 0.717 1.00 0.00 C ATOM 21 C TRP A 3 -1.964 10.810 0.514 1.00 0.00 C ATOM 22 O TRP A 3 -1.808 9.727 1.019 1.00 0.00 O ATOM 23 CB TRP A 3 -1.372 12.780 1.940 1.00 0.00 C ATOM 24 CG TRP A 3 -2.786 12.420 2.174 1.00 0.00 C ATOM 25 CD1 TRP A 3 -3.820 12.967 1.531 1.00 0.00 C ATOM 26 CD2 TRP A 3 -3.311 11.325 2.963 1.00 0.00 C ATOM 27 NE1 TRP A 3 -4.972 12.313 1.913 1.00 0.00 N ATOM 28 CE2 TRP A 3 -4.702 11.286 2.801 1.00 0.00 C ATOM 29 CE3 TRP A 3 -2.716 10.388 3.815 1.00 0.00 C ATOM 30 CZ2 TRP A 3 -5.481 10.333 3.451 1.00 0.00 C ATOM 31 CZ3 TRP A 3 -3.492 9.429 4.479 1.00 0.00 C ATOM 32 CH2 TRP A 3 -4.876 9.399 4.294 1.00 0.00 C ATOM 0 H TRP A 3 -1.355 13.821 -0.219 1.00 0.00 H new ATOM 0 HA TRP A 3 0.051 11.547 0.833 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -0.755 12.544 2.807 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.262 13.848 1.752 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.764 13.785 0.829 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -5.906 12.555 1.583 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -1.646 10.404 3.962 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -6.551 10.316 3.304 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -3.020 8.712 5.134 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -5.475 8.657 4.801 1.00 0.00 H new ATOM 43 N LEU A 4 -3.041 11.095 -0.182 1.00 0.00 N ATOM 44 CA LEU A 4 -4.088 10.064 -0.387 1.00 0.00 C ATOM 45 C LEU A 4 -3.566 9.051 -1.370 1.00 0.00 C ATOM 46 O LEU A 4 -3.541 7.867 -1.098 1.00 0.00 O ATOM 47 CB LEU A 4 -5.308 10.793 -0.924 1.00 0.00 C ATOM 48 CG LEU A 4 -6.458 10.588 0.060 1.00 0.00 C ATOM 49 CD1 LEU A 4 -7.519 11.671 -0.155 1.00 0.00 C ATOM 50 CD2 LEU A 4 -7.085 9.212 -0.173 1.00 0.00 C ATOM 0 H LEU A 4 -3.232 11.999 -0.613 1.00 0.00 H new ATOM 0 HA LEU A 4 -4.351 9.535 0.529 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -5.094 11.855 -1.043 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -5.577 10.410 -1.908 1.00 0.00 H new ATOM 0 HG LEU A 4 -6.077 10.651 1.079 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -8.338 11.522 0.548 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -7.075 12.653 0.008 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -7.900 11.610 -1.174 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -7.906 9.063 0.528 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -7.464 9.153 -1.193 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -6.332 8.439 -0.020 1.00 0.00 H new ATOM 62 N LYS A 5 -3.060 9.504 -2.487 1.00 0.00 N ATOM 63 CA LYS A 5 -2.445 8.532 -3.421 1.00 0.00 C ATOM 64 C LYS A 5 -1.466 7.736 -2.565 1.00 0.00 C ATOM 65 O LYS A 5 -1.180 6.578 -2.800 1.00 0.00 O ATOM 66 CB LYS A 5 -1.714 9.367 -4.475 1.00 0.00 C ATOM 67 CG LYS A 5 -0.777 8.464 -5.282 1.00 0.00 C ATOM 68 CD LYS A 5 0.646 9.023 -5.225 1.00 0.00 C ATOM 69 CE LYS A 5 1.236 9.064 -6.636 1.00 0.00 C ATOM 70 NZ LYS A 5 1.036 10.467 -7.095 1.00 0.00 N ATOM 0 H LYS A 5 -3.047 10.480 -2.783 1.00 0.00 H new ATOM 0 HA LYS A 5 -3.143 7.859 -3.919 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.434 9.847 -5.138 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.145 10.162 -3.994 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -0.797 7.451 -4.881 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -1.114 8.404 -6.317 1.00 0.00 H new ATOM 0 HD2 LYS A 5 0.638 10.024 -4.794 1.00 0.00 H new ATOM 0 HD3 LYS A 5 1.266 8.402 -4.578 1.00 0.00 H new ATOM 0 HE2 LYS A 5 2.293 8.797 -6.630 1.00 0.00 H new ATOM 0 HE3 LYS A 5 0.732 8.357 -7.295 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 1.416 10.575 -8.057 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 0.020 10.690 -7.097 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 1.532 11.117 -6.452 1.00 0.00 H new ATOM 84 N ALA A 6 -0.994 8.387 -1.527 1.00 0.00 N ATOM 85 CA ALA A 6 -0.070 7.749 -0.564 1.00 0.00 C ATOM 86 C ALA A 6 -0.818 6.691 0.274 1.00 0.00 C ATOM 87 O ALA A 6 -0.341 5.584 0.430 1.00 0.00 O ATOM 88 CB ALA A 6 0.415 8.901 0.309 1.00 0.00 C ATOM 0 H ALA A 6 -1.223 9.357 -1.311 1.00 0.00 H new ATOM 0 HA ALA A 6 0.755 7.226 -1.048 1.00 0.00 H new ATOM 0 HB1 ALA A 6 1.110 8.522 1.058 1.00 0.00 H new ATOM 0 HB2 ALA A 6 0.919 9.641 -0.312 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -0.437 9.365 0.806 1.00 0.00 H new ATOM 94 N PHE A 7 -1.987 6.998 0.817 1.00 0.00 N ATOM 95 CA PHE A 7 -2.705 5.970 1.619 1.00 0.00 C ATOM 96 C PHE A 7 -3.159 4.825 0.712 1.00 0.00 C ATOM 97 O PHE A 7 -3.359 3.712 1.153 1.00 0.00 O ATOM 98 CB PHE A 7 -3.910 6.696 2.213 1.00 0.00 C ATOM 99 CG PHE A 7 -4.522 5.850 3.303 1.00 0.00 C ATOM 100 CD1 PHE A 7 -3.767 5.510 4.432 1.00 0.00 C ATOM 101 CD2 PHE A 7 -5.846 5.408 3.188 1.00 0.00 C ATOM 102 CE1 PHE A 7 -4.334 4.726 5.444 1.00 0.00 C ATOM 103 CE2 PHE A 7 -6.413 4.626 4.200 1.00 0.00 C ATOM 104 CZ PHE A 7 -5.658 4.285 5.329 1.00 0.00 C ATOM 0 H PHE A 7 -2.456 7.900 0.735 1.00 0.00 H new ATOM 0 HA PHE A 7 -2.075 5.534 2.394 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.604 7.661 2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -4.647 6.895 1.435 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -2.747 5.853 4.522 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.429 5.671 2.318 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -3.750 4.461 6.313 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -7.434 4.285 4.110 1.00 0.00 H new ATOM 0 HZ PHE A 7 -6.097 3.682 6.111 1.00 0.00 H new ATOM 114 N TYR A 8 -3.326 5.093 -0.554 1.00 0.00 N ATOM 115 CA TYR A 8 -3.768 4.026 -1.494 1.00 0.00 C ATOM 116 C TYR A 8 -2.699 2.936 -1.611 1.00 0.00 C ATOM 117 O TYR A 8 -2.926 1.788 -1.276 1.00 0.00 O ATOM 118 CB TYR A 8 -3.950 4.737 -2.832 1.00 0.00 C ATOM 119 CG TYR A 8 -5.223 4.262 -3.492 1.00 0.00 C ATOM 120 CD1 TYR A 8 -5.196 3.154 -4.348 1.00 0.00 C ATOM 121 CD2 TYR A 8 -6.428 4.930 -3.250 1.00 0.00 C ATOM 122 CE1 TYR A 8 -6.375 2.714 -4.961 1.00 0.00 C ATOM 123 CE2 TYR A 8 -7.607 4.490 -3.863 1.00 0.00 C ATOM 124 CZ TYR A 8 -7.581 3.382 -4.718 1.00 0.00 C ATOM 125 OH TYR A 8 -8.743 2.950 -5.324 1.00 0.00 O ATOM 0 H TYR A 8 -3.175 6.008 -0.979 1.00 0.00 H new ATOM 0 HA TYR A 8 -4.681 3.535 -1.158 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -3.989 5.816 -2.679 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -3.097 4.537 -3.480 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -4.265 2.639 -4.535 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -6.449 5.785 -2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -6.354 1.860 -5.621 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -8.537 5.006 -3.676 1.00 0.00 H new ATOM 0 HH TYR A 8 -9.489 3.523 -5.048 1.00 0.00 H new ATOM 135 N ASP A 9 -1.538 3.285 -2.094 1.00 0.00 N ATOM 136 CA ASP A 9 -0.455 2.272 -2.246 1.00 0.00 C ATOM 137 C ASP A 9 -0.099 1.652 -0.894 1.00 0.00 C ATOM 138 O ASP A 9 0.126 0.462 -0.788 1.00 0.00 O ATOM 139 CB ASP A 9 0.731 3.046 -2.813 1.00 0.00 C ATOM 140 CG ASP A 9 1.611 2.104 -3.637 1.00 0.00 C ATOM 141 OD1 ASP A 9 1.067 1.395 -4.468 1.00 0.00 O ATOM 142 OD2 ASP A 9 2.812 2.110 -3.424 1.00 0.00 O ATOM 0 H ASP A 9 -1.292 4.230 -2.390 1.00 0.00 H new ATOM 0 HA ASP A 9 -0.754 1.448 -2.894 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.378 3.868 -3.436 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.312 3.487 -2.003 1.00 0.00 H new ATOM 147 N LYS A 10 -0.044 2.442 0.143 1.00 0.00 N ATOM 148 CA LYS A 10 0.297 1.885 1.478 1.00 0.00 C ATOM 149 C LYS A 10 -0.833 0.981 1.961 1.00 0.00 C ATOM 150 O LYS A 10 -0.635 0.089 2.764 1.00 0.00 O ATOM 151 CB LYS A 10 0.448 3.098 2.394 1.00 0.00 C ATOM 152 CG LYS A 10 1.106 2.666 3.708 1.00 0.00 C ATOM 153 CD LYS A 10 1.972 3.807 4.245 1.00 0.00 C ATOM 154 CE LYS A 10 3.292 3.242 4.772 1.00 0.00 C ATOM 155 NZ LYS A 10 3.222 3.417 6.250 1.00 0.00 N ATOM 0 H LYS A 10 -0.220 3.446 0.122 1.00 0.00 H new ATOM 0 HA LYS A 10 1.206 1.284 1.459 1.00 0.00 H new ATOM 0 HB2 LYS A 10 1.053 3.863 1.906 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -0.528 3.541 2.592 1.00 0.00 H new ATOM 0 HG2 LYS A 10 0.342 2.400 4.439 1.00 0.00 H new ATOM 0 HG3 LYS A 10 1.716 1.777 3.546 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.165 4.534 3.456 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.446 4.333 5.041 1.00 0.00 H new ATOM 0 HE2 LYS A 10 3.407 2.192 4.504 1.00 0.00 H new ATOM 0 HE3 LYS A 10 4.145 3.774 4.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 4.094 3.052 6.684 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.119 4.427 6.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 2.404 2.894 6.623 1.00 0.00 H new ATOM 169 N VAL A 11 -2.021 1.200 1.467 1.00 0.00 N ATOM 170 CA VAL A 11 -3.167 0.354 1.887 1.00 0.00 C ATOM 171 C VAL A 11 -3.089 -1.003 1.189 1.00 0.00 C ATOM 172 O VAL A 11 -3.339 -2.032 1.782 1.00 0.00 O ATOM 173 CB VAL A 11 -4.408 1.130 1.468 1.00 0.00 C ATOM 174 CG1 VAL A 11 -5.583 0.175 1.227 1.00 0.00 C ATOM 175 CG2 VAL A 11 -4.783 2.120 2.572 1.00 0.00 C ATOM 0 H VAL A 11 -2.245 1.930 0.790 1.00 0.00 H new ATOM 0 HA VAL A 11 -3.175 0.152 2.958 1.00 0.00 H new ATOM 0 HB VAL A 11 -4.192 1.665 0.543 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -6.461 0.747 0.928 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -5.323 -0.530 0.437 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -5.801 -0.372 2.144 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -5.671 2.677 2.275 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -4.987 1.576 3.494 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -3.958 2.813 2.735 1.00 0.00 H new ATOM 185 N ALA A 12 -2.740 -1.011 -0.067 1.00 0.00 N ATOM 186 CA ALA A 12 -2.638 -2.298 -0.800 1.00 0.00 C ATOM 187 C ALA A 12 -1.418 -3.082 -0.314 1.00 0.00 C ATOM 188 O ALA A 12 -1.348 -4.288 -0.446 1.00 0.00 O ATOM 189 CB ALA A 12 -2.474 -1.907 -2.260 1.00 0.00 C ATOM 0 H ALA A 12 -2.521 -0.180 -0.616 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.509 -2.935 -0.645 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.391 -2.806 -2.870 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.340 -1.329 -2.581 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.573 -1.305 -2.376 1.00 0.00 H new ATOM 195 N GLU A 13 -0.459 -2.405 0.254 1.00 0.00 N ATOM 196 CA GLU A 13 0.750 -3.108 0.752 1.00 0.00 C ATOM 197 C GLU A 13 0.414 -3.841 2.046 1.00 0.00 C ATOM 198 O GLU A 13 0.707 -5.008 2.208 1.00 0.00 O ATOM 199 CB GLU A 13 1.782 -2.010 1.007 1.00 0.00 C ATOM 200 CG GLU A 13 3.025 -2.620 1.659 1.00 0.00 C ATOM 201 CD GLU A 13 3.903 -1.507 2.230 1.00 0.00 C ATOM 202 OE1 GLU A 13 3.653 -0.357 1.909 1.00 0.00 O ATOM 203 OE2 GLU A 13 4.815 -1.822 2.978 1.00 0.00 O ATOM 0 H GLU A 13 -0.463 -1.395 0.394 1.00 0.00 H new ATOM 0 HA GLU A 13 1.124 -3.848 0.044 1.00 0.00 H new ATOM 0 HB2 GLU A 13 2.051 -1.524 0.069 1.00 0.00 H new ATOM 0 HB3 GLU A 13 1.359 -1.241 1.654 1.00 0.00 H new ATOM 0 HG2 GLU A 13 2.732 -3.308 2.452 1.00 0.00 H new ATOM 0 HG3 GLU A 13 3.586 -3.199 0.925 1.00 0.00 H new ATOM 210 N LYS A 14 -0.210 -3.162 2.966 1.00 0.00 N ATOM 211 CA LYS A 14 -0.578 -3.817 4.248 1.00 0.00 C ATOM 212 C LYS A 14 -1.645 -4.877 3.994 1.00 0.00 C ATOM 213 O LYS A 14 -1.701 -5.889 4.662 1.00 0.00 O ATOM 214 CB LYS A 14 -1.120 -2.699 5.133 1.00 0.00 C ATOM 215 CG LYS A 14 -1.015 -3.112 6.602 1.00 0.00 C ATOM 216 CD LYS A 14 -0.347 -1.992 7.402 1.00 0.00 C ATOM 217 CE LYS A 14 1.144 -2.296 7.561 1.00 0.00 C ATOM 218 NZ LYS A 14 1.835 -1.276 6.723 1.00 0.00 N ATOM 0 H LYS A 14 -0.481 -2.182 2.885 1.00 0.00 H new ATOM 0 HA LYS A 14 0.268 -4.319 4.719 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.558 -1.781 4.962 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.159 -2.490 4.877 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -2.007 -3.319 7.004 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.437 -4.032 6.692 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.482 -1.037 6.893 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.817 -1.901 8.381 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.453 -2.225 8.604 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.379 -3.307 7.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.864 -1.419 6.780 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.526 -1.372 5.734 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.598 -0.324 7.069 1.00 0.00 H new ATOM 232 N LEU A 15 -2.482 -4.660 3.021 1.00 0.00 N ATOM 233 CA LEU A 15 -3.529 -5.660 2.708 1.00 0.00 C ATOM 234 C LEU A 15 -2.886 -6.845 1.991 1.00 0.00 C ATOM 235 O LEU A 15 -3.350 -7.969 2.072 1.00 0.00 O ATOM 236 CB LEU A 15 -4.509 -4.939 1.789 1.00 0.00 C ATOM 237 CG LEU A 15 -5.772 -4.573 2.570 1.00 0.00 C ATOM 238 CD1 LEU A 15 -6.818 -4.003 1.610 1.00 0.00 C ATOM 239 CD2 LEU A 15 -6.334 -5.824 3.249 1.00 0.00 C ATOM 0 H LEU A 15 -2.484 -3.830 2.429 1.00 0.00 H new ATOM 0 HA LEU A 15 -4.030 -6.044 3.597 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.047 -4.039 1.383 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -4.765 -5.576 0.942 1.00 0.00 H new ATOM 0 HG LEU A 15 -5.527 -3.828 3.327 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -7.718 -3.742 2.166 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -6.420 -3.112 1.125 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -7.062 -4.749 0.854 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -7.234 -5.563 3.805 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -6.579 -6.570 2.493 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -5.590 -6.232 3.933 1.00 0.00 H new ATOM 251 N LYS A 16 -1.798 -6.600 1.305 1.00 0.00 N ATOM 252 CA LYS A 16 -1.102 -7.703 0.596 1.00 0.00 C ATOM 253 C LYS A 16 -0.579 -8.688 1.630 1.00 0.00 C ATOM 254 O LYS A 16 -0.713 -9.888 1.497 1.00 0.00 O ATOM 255 CB LYS A 16 0.050 -7.035 -0.156 1.00 0.00 C ATOM 256 CG LYS A 16 0.967 -8.109 -0.747 1.00 0.00 C ATOM 257 CD LYS A 16 0.304 -8.727 -1.979 1.00 0.00 C ATOM 258 CE LYS A 16 1.208 -9.820 -2.552 1.00 0.00 C ATOM 259 NZ LYS A 16 0.468 -10.352 -3.731 1.00 0.00 N ATOM 0 H LYS A 16 -1.366 -5.681 1.209 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.749 -8.251 -0.089 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.341 -6.399 -0.950 1.00 0.00 H new ATOM 0 HB3 LYS A 16 0.614 -6.392 0.519 1.00 0.00 H new ATOM 0 HG2 LYS A 16 1.928 -7.672 -1.019 1.00 0.00 H new ATOM 0 HG3 LYS A 16 1.167 -8.880 -0.003 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.666 -9.146 -1.711 1.00 0.00 H new ATOM 0 HD3 LYS A 16 0.123 -7.959 -2.731 1.00 0.00 H new ATOM 0 HE2 LYS A 16 2.178 -9.418 -2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.395 -10.603 -1.817 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 1.025 -11.107 -4.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -0.448 -10.734 -3.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 0.310 -9.586 -4.416 1.00 0.00 H new ATOM 273 N GLU A 17 -0.006 -8.177 2.682 1.00 0.00 N ATOM 274 CA GLU A 17 0.500 -9.066 3.755 1.00 0.00 C ATOM 275 C GLU A 17 -0.697 -9.707 4.453 1.00 0.00 C ATOM 276 O GLU A 17 -0.822 -10.914 4.511 1.00 0.00 O ATOM 277 CB GLU A 17 1.261 -8.146 4.710 1.00 0.00 C ATOM 278 CG GLU A 17 2.359 -7.408 3.941 1.00 0.00 C ATOM 279 CD GLU A 17 3.632 -7.363 4.786 1.00 0.00 C ATOM 280 OE1 GLU A 17 3.943 -8.365 5.410 1.00 0.00 O ATOM 281 OE2 GLU A 17 4.278 -6.327 4.796 1.00 0.00 O ATOM 0 H GLU A 17 0.133 -7.179 2.843 1.00 0.00 H new ATOM 0 HA GLU A 17 1.143 -9.866 3.388 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.577 -7.430 5.165 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.699 -8.728 5.521 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.556 -7.911 2.994 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.033 -6.396 3.702 1.00 0.00 H new ATOM 288 N ALA A 18 -1.582 -8.893 4.970 1.00 0.00 N ATOM 289 CA ALA A 18 -2.800 -9.424 5.660 1.00 0.00 C ATOM 290 C ALA A 18 -3.303 -10.713 4.988 1.00 0.00 C ATOM 291 O ALA A 18 -3.381 -11.747 5.622 1.00 0.00 O ATOM 292 CB ALA A 18 -3.844 -8.315 5.524 1.00 0.00 C ATOM 0 H ALA A 18 -1.514 -7.876 4.944 1.00 0.00 H new ATOM 0 HA ALA A 18 -2.593 -9.679 6.699 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -4.771 -8.627 6.006 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -3.475 -7.407 6.001 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.032 -8.120 4.468 1.00 0.00 H new ATOM 298 N PHE A 19 -3.653 -10.663 3.718 1.00 0.00 N ATOM 299 CA PHE A 19 -4.152 -11.892 3.022 1.00 0.00 C ATOM 300 C PHE A 19 -3.413 -13.137 3.524 1.00 0.00 C ATOM 301 O PHE A 19 -3.961 -14.221 3.548 1.00 0.00 O ATOM 302 CB PHE A 19 -3.846 -11.668 1.540 1.00 0.00 C ATOM 303 CG PHE A 19 -4.410 -10.342 1.092 1.00 0.00 C ATOM 304 CD1 PHE A 19 -5.602 -9.861 1.648 1.00 0.00 C ATOM 305 CD2 PHE A 19 -3.740 -9.595 0.117 1.00 0.00 C ATOM 306 CE1 PHE A 19 -6.122 -8.631 1.226 1.00 0.00 C ATOM 307 CE2 PHE A 19 -4.259 -8.366 -0.305 1.00 0.00 C ATOM 308 CZ PHE A 19 -5.450 -7.884 0.250 1.00 0.00 C ATOM 0 H PHE A 19 -3.613 -9.825 3.138 1.00 0.00 H new ATOM 0 HA PHE A 19 -5.214 -12.054 3.207 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -2.769 -11.689 1.375 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -4.275 -12.475 0.946 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -6.119 -10.437 2.401 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.821 -9.968 -0.311 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -7.041 -8.258 1.653 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -3.741 -7.790 -1.058 1.00 0.00 H new ATOM 0 HZ PHE A 19 -5.851 -6.935 -0.075 1.00 0.00 H new HETATM 318 N NH2 A 20 -2.177 -13.025 3.927 1.00 0.00 N TER 321 NH2 A 20