USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 241 hydrogens (0 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 : X 1 LYS N :NH3+ -126:sc= 0.102 (180deg=-0.111) USER MOD Single : X 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 4 LYS NZ :NH3+ 169:sc=-0.00866 (180deg=-0.117) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 169:sc=-0.00969 (180deg=-0.151) USER MOD Single : X 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 23 LYS NZ :NH3+ -168:sc= -0.0112 (180deg=-0.177) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -4.441 13.848 13.863 1.00 0.00 N ATOM 2 CA LYS X 1 -4.358 15.289 13.547 1.00 0.00 C ATOM 3 C LYS X 1 -5.174 15.579 12.294 1.00 0.00 C ATOM 4 O LYS X 1 -6.086 14.817 11.964 1.00 0.00 O ATOM 5 CB LYS X 1 -2.896 15.713 13.373 1.00 0.00 C ATOM 6 CG LYS X 1 -2.106 15.650 14.671 1.00 0.00 C ATOM 7 CD LYS X 1 -0.670 16.121 14.499 1.00 0.00 C ATOM 8 CE LYS X 1 0.139 15.176 13.629 1.00 0.00 C ATOM 9 NZ LYS X 1 1.574 15.562 13.582 1.00 0.00 N ATOM 0 H1 LYS X 1 -4.762 13.726 14.845 1.00 0.00 H new ATOM 0 H2 LYS X 1 -5.116 13.390 13.218 1.00 0.00 H new ATOM 0 H3 LYS X 1 -3.503 13.413 13.749 1.00 0.00 H new ATOM 0 HA LYS X 1 -4.772 15.869 14.372 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -2.421 15.069 12.632 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -2.861 16.729 12.981 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -2.599 16.265 15.424 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -2.107 14.626 15.045 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -0.666 17.116 14.054 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -0.197 16.207 15.477 1.00 0.00 H new ATOM 0 HE2 LYS X 1 0.048 14.160 14.014 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -0.270 15.172 12.619 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 2.094 14.893 12.978 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 1.663 16.522 13.192 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 1.971 15.541 14.543 1.00 0.00 H new ATOM 25 N LYS X 2 -4.865 16.666 11.600 1.00 0.00 N ATOM 26 CA LYS X 2 -5.599 17.027 10.411 1.00 0.00 C ATOM 27 C LYS X 2 -5.326 16.054 9.272 1.00 0.00 C ATOM 28 O LYS X 2 -4.565 15.089 9.405 1.00 0.00 O ATOM 29 CB LYS X 2 -5.269 18.458 9.982 1.00 0.00 C ATOM 30 CG LYS X 2 -3.789 18.742 9.774 1.00 0.00 C ATOM 31 CD LYS X 2 -3.579 20.133 9.191 1.00 0.00 C ATOM 32 CE LYS X 2 -4.280 21.203 10.019 1.00 0.00 C ATOM 33 NZ LYS X 2 -4.238 22.535 9.360 1.00 0.00 N ATOM 0 H LYS X 2 -4.111 17.308 11.845 1.00 0.00 H new ATOM 0 HA LYS X 2 -6.661 16.973 10.651 1.00 0.00 H new ATOM 0 HB2 LYS X 2 -5.799 18.674 9.054 1.00 0.00 H new ATOM 0 HB3 LYS X 2 -5.653 19.145 10.736 1.00 0.00 H new ATOM 0 HG2 LYS X 2 -3.262 18.658 10.724 1.00 0.00 H new ATOM 0 HG3 LYS X 2 -3.362 17.995 9.105 1.00 0.00 H new ATOM 0 HD2 LYS X 2 -2.512 20.350 9.144 1.00 0.00 H new ATOM 0 HD3 LYS X 2 -3.955 20.160 8.168 1.00 0.00 H new ATOM 0 HE2 LYS X 2 -5.318 20.912 10.183 1.00 0.00 H new ATOM 0 HE3 LYS X 2 -3.809 21.269 11.000 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -4.726 23.233 9.957 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -3.248 22.825 9.226 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -4.710 22.480 8.435 1.00 0.00 H new ATOM 47 N LEU X 3 -5.951 16.340 8.155 1.00 0.00 N ATOM 48 CA LEU X 3 -5.975 15.434 7.018 1.00 0.00 C ATOM 49 C LEU X 3 -4.824 15.704 6.058 1.00 0.00 C ATOM 50 O LEU X 3 -4.884 16.626 5.242 1.00 0.00 O ATOM 51 CB LEU X 3 -7.309 15.568 6.282 1.00 0.00 C ATOM 52 CG LEU X 3 -8.545 15.276 7.132 1.00 0.00 C ATOM 53 CD1 LEU X 3 -9.812 15.558 6.343 1.00 0.00 C ATOM 54 CD2 LEU X 3 -8.531 13.836 7.622 1.00 0.00 C ATOM 0 H LEU X 3 -6.461 17.210 8.003 1.00 0.00 H new ATOM 0 HA LEU X 3 -5.861 14.418 7.395 1.00 0.00 H new ATOM 0 HB2 LEU X 3 -7.389 16.581 5.886 1.00 0.00 H new ATOM 0 HB3 LEU X 3 -7.305 14.891 5.427 1.00 0.00 H new ATOM 0 HG LEU X 3 -8.526 15.933 8.001 1.00 0.00 H new ATOM 0 HD11 LEU X 3 -10.682 15.345 6.964 1.00 0.00 H new ATOM 0 HD12 LEU X 3 -9.828 16.606 6.043 1.00 0.00 H new ATOM 0 HD13 LEU X 3 -9.836 14.926 5.455 1.00 0.00 H new ATOM 0 HD21 LEU X 3 -9.419 13.648 8.225 1.00 0.00 H new ATOM 0 HD22 LEU X 3 -8.524 13.161 6.766 1.00 0.00 H new ATOM 0 HD23 LEU X 3 -7.640 13.666 8.226 1.00 0.00 H new ATOM 66 N LYS X 4 -3.781 14.892 6.154 1.00 0.00 N ATOM 67 CA LYS X 4 -2.642 14.993 5.250 1.00 0.00 C ATOM 68 C LYS X 4 -1.925 13.645 5.156 1.00 0.00 C ATOM 69 O LYS X 4 -0.743 13.569 4.820 1.00 0.00 O ATOM 70 CB LYS X 4 -1.674 16.088 5.728 1.00 0.00 C ATOM 71 CG LYS X 4 -0.617 16.465 4.698 1.00 0.00 C ATOM 72 CD LYS X 4 0.354 17.507 5.224 1.00 0.00 C ATOM 73 CE LYS X 4 1.430 17.823 4.195 1.00 0.00 C ATOM 74 NZ LYS X 4 0.868 18.441 2.963 1.00 0.00 N ATOM 0 H LYS X 4 -3.699 14.152 6.852 1.00 0.00 H new ATOM 0 HA LYS X 4 -3.003 15.265 4.258 1.00 0.00 H new ATOM 0 HB2 LYS X 4 -2.247 16.978 5.990 1.00 0.00 H new ATOM 0 HB3 LYS X 4 -1.178 15.750 6.637 1.00 0.00 H new ATOM 0 HG2 LYS X 4 -0.065 15.572 4.404 1.00 0.00 H new ATOM 0 HG3 LYS X 4 -1.106 16.847 3.802 1.00 0.00 H new ATOM 0 HD2 LYS X 4 -0.188 18.418 5.479 1.00 0.00 H new ATOM 0 HD3 LYS X 4 0.819 17.145 6.141 1.00 0.00 H new ATOM 0 HE2 LYS X 4 2.164 18.498 4.635 1.00 0.00 H new ATOM 0 HE3 LYS X 4 1.958 16.907 3.931 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 1.643 18.807 2.374 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 0.335 17.726 2.428 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 0.233 19.222 3.225 1.00 0.00 H new ATOM 88 N LEU X 5 -2.649 12.575 5.453 1.00 0.00 N ATOM 89 CA LEU X 5 -2.064 11.243 5.425 1.00 0.00 C ATOM 90 C LEU X 5 -3.121 10.187 5.128 1.00 0.00 C ATOM 91 O LEU X 5 -4.001 9.921 5.953 1.00 0.00 O ATOM 92 CB LEU X 5 -1.370 10.930 6.756 1.00 0.00 C ATOM 93 CG LEU X 5 -0.667 9.575 6.820 1.00 0.00 C ATOM 94 CD1 LEU X 5 0.434 9.493 5.773 1.00 0.00 C ATOM 95 CD2 LEU X 5 -0.092 9.346 8.205 1.00 0.00 C ATOM 0 H LEU X 5 -3.635 12.603 5.714 1.00 0.00 H new ATOM 0 HA LEU X 5 -1.322 11.222 4.627 1.00 0.00 H new ATOM 0 HB2 LEU X 5 -0.637 11.711 6.958 1.00 0.00 H new ATOM 0 HB3 LEU X 5 -2.112 10.975 7.553 1.00 0.00 H new ATOM 0 HG LEU X 5 -1.401 8.796 6.611 1.00 0.00 H new ATOM 0 HD11 LEU X 5 0.923 8.521 5.834 1.00 0.00 H new ATOM 0 HD12 LEU X 5 0.002 9.620 4.780 1.00 0.00 H new ATOM 0 HD13 LEU X 5 1.167 10.280 5.953 1.00 0.00 H new ATOM 0 HD21 LEU X 5 0.406 8.377 8.237 1.00 0.00 H new ATOM 0 HD22 LEU X 5 0.628 10.132 8.435 1.00 0.00 H new ATOM 0 HD23 LEU X 5 -0.896 9.365 8.940 1.00 0.00 H new ATOM 107 N ALA X 6 -3.028 9.595 3.945 1.00 0.00 N ATOM 108 CA ALA X 6 -3.904 8.497 3.556 1.00 0.00 C ATOM 109 C ALA X 6 -3.079 7.347 2.988 1.00 0.00 C ATOM 110 O ALA X 6 -2.857 7.269 1.776 1.00 0.00 O ATOM 111 CB ALA X 6 -4.934 8.968 2.539 1.00 0.00 C ATOM 0 H ALA X 6 -2.348 9.860 3.232 1.00 0.00 H new ATOM 0 HA ALA X 6 -4.436 8.144 4.440 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -5.579 8.134 2.261 1.00 0.00 H new ATOM 0 HB2 ALA X 6 -5.538 9.764 2.975 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -4.424 9.344 1.652 1.00 0.00 H new ATOM 117 N PRO X 7 -2.607 6.442 3.861 1.00 0.00 N ATOM 118 CA PRO X 7 -1.709 5.346 3.469 1.00 0.00 C ATOM 119 C PRO X 7 -2.344 4.396 2.461 1.00 0.00 C ATOM 120 O PRO X 7 -1.668 3.886 1.569 1.00 0.00 O ATOM 121 CB PRO X 7 -1.419 4.618 4.788 1.00 0.00 C ATOM 122 CG PRO X 7 -2.524 5.019 5.703 1.00 0.00 C ATOM 123 CD PRO X 7 -2.910 6.412 5.303 1.00 0.00 C ATOM 0 HA PRO X 7 -0.814 5.722 2.973 1.00 0.00 H new ATOM 0 HB2 PRO X 7 -1.397 3.538 4.646 1.00 0.00 H new ATOM 0 HB3 PRO X 7 -0.448 4.906 5.192 1.00 0.00 H new ATOM 0 HG2 PRO X 7 -3.371 4.339 5.613 1.00 0.00 H new ATOM 0 HG3 PRO X 7 -2.199 4.988 6.743 1.00 0.00 H new ATOM 0 HD2 PRO X 7 -3.964 6.610 5.498 1.00 0.00 H new ATOM 0 HD3 PRO X 7 -2.339 7.162 5.851 1.00 0.00 H new ATOM 131 N ALA X 8 -3.651 4.199 2.571 1.00 0.00 N ATOM 132 CA ALA X 8 -4.363 3.255 1.719 1.00 0.00 C ATOM 133 C ALA X 8 -4.684 3.854 0.348 1.00 0.00 C ATOM 134 O ALA X 8 -5.609 3.406 -0.335 1.00 0.00 O ATOM 135 CB ALA X 8 -5.636 2.791 2.408 1.00 0.00 C ATOM 0 H ALA X 8 -4.243 4.683 3.246 1.00 0.00 H new ATOM 0 HA ALA X 8 -3.710 2.398 1.553 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -6.162 2.086 1.764 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -5.383 2.304 3.350 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -6.277 3.650 2.605 1.00 0.00 H new ATOM 141 N LYS X 9 -3.928 4.867 -0.049 1.00 0.00 N ATOM 142 CA LYS X 9 -4.105 5.480 -1.356 1.00 0.00 C ATOM 143 C LYS X 9 -2.797 6.092 -1.841 1.00 0.00 C ATOM 144 O LYS X 9 -2.412 5.918 -2.998 1.00 0.00 O ATOM 145 CB LYS X 9 -5.206 6.545 -1.322 1.00 0.00 C ATOM 146 CG LYS X 9 -5.525 7.121 -2.693 1.00 0.00 C ATOM 147 CD LYS X 9 -6.646 8.141 -2.627 1.00 0.00 C ATOM 148 CE LYS X 9 -6.974 8.696 -4.006 1.00 0.00 C ATOM 149 NZ LYS X 9 -8.081 9.686 -3.956 1.00 0.00 N ATOM 0 H LYS X 9 -3.186 5.281 0.515 1.00 0.00 H new ATOM 0 HA LYS X 9 -4.408 4.699 -2.053 1.00 0.00 H new ATOM 0 HB2 LYS X 9 -6.111 6.109 -0.899 1.00 0.00 H new ATOM 0 HB3 LYS X 9 -4.900 7.353 -0.658 1.00 0.00 H new ATOM 0 HG2 LYS X 9 -4.632 7.588 -3.108 1.00 0.00 H new ATOM 0 HG3 LYS X 9 -5.807 6.314 -3.370 1.00 0.00 H new ATOM 0 HD2 LYS X 9 -7.535 7.679 -2.198 1.00 0.00 H new ATOM 0 HD3 LYS X 9 -6.359 8.957 -1.964 1.00 0.00 H new ATOM 0 HE2 LYS X 9 -6.086 9.166 -4.429 1.00 0.00 H new ATOM 0 HE3 LYS X 9 -7.249 7.877 -4.671 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 -8.274 10.040 -4.915 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 -8.936 9.232 -3.576 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 -7.809 10.480 -3.342 1.00 0.00 H new ATOM 163 N LEU X 10 -2.115 6.807 -0.952 1.00 0.00 N ATOM 164 CA LEU X 10 -0.843 7.432 -1.292 1.00 0.00 C ATOM 165 C LEU X 10 0.232 6.378 -1.525 1.00 0.00 C ATOM 166 O LEU X 10 0.889 6.363 -2.570 1.00 0.00 O ATOM 167 CB LEU X 10 -0.406 8.396 -0.183 1.00 0.00 C ATOM 168 CG LEU X 10 -1.343 9.584 0.052 1.00 0.00 C ATOM 169 CD1 LEU X 10 -0.857 10.420 1.227 1.00 0.00 C ATOM 170 CD2 LEU X 10 -1.452 10.441 -1.202 1.00 0.00 C ATOM 0 H LEU X 10 -2.422 6.967 0.007 1.00 0.00 H new ATOM 0 HA LEU X 10 -0.978 7.997 -2.215 1.00 0.00 H new ATOM 0 HB2 LEU X 10 -0.314 7.836 0.748 1.00 0.00 H new ATOM 0 HB3 LEU X 10 0.586 8.778 -0.425 1.00 0.00 H new ATOM 0 HG LEU X 10 -2.334 9.196 0.288 1.00 0.00 H new ATOM 0 HD11 LEU X 10 -1.534 11.260 1.380 1.00 0.00 H new ATOM 0 HD12 LEU X 10 -0.833 9.804 2.126 1.00 0.00 H new ATOM 0 HD13 LEU X 10 0.145 10.795 1.017 1.00 0.00 H new ATOM 0 HD21 LEU X 10 -2.123 11.279 -1.013 1.00 0.00 H new ATOM 0 HD22 LEU X 10 -0.466 10.819 -1.471 1.00 0.00 H new ATOM 0 HD23 LEU X 10 -1.846 9.839 -2.021 1.00 0.00 H new ATOM 182 N ALA X 11 0.393 5.480 -0.567 1.00 0.00 N ATOM 183 CA ALA X 11 1.404 4.445 -0.663 1.00 0.00 C ATOM 184 C ALA X 11 0.796 3.071 -0.415 1.00 0.00 C ATOM 185 O ALA X 11 1.006 2.469 0.633 1.00 0.00 O ATOM 186 CB ALA X 11 2.536 4.718 0.315 1.00 0.00 C ATOM 0 H ALA X 11 -0.165 5.449 0.286 1.00 0.00 H new ATOM 0 HA ALA X 11 1.812 4.455 -1.674 1.00 0.00 H new ATOM 0 HB1 ALA X 11 3.287 3.932 0.231 1.00 0.00 H new ATOM 0 HB2 ALA X 11 2.991 5.681 0.085 1.00 0.00 H new ATOM 0 HB3 ALA X 11 2.142 4.736 1.331 1.00 0.00 H new ATOM 192 N LEU X 12 0.048 2.602 -1.420 1.00 0.00 N ATOM 193 CA LEU X 12 -0.815 1.416 -1.316 1.00 0.00 C ATOM 194 C LEU X 12 -0.152 0.261 -0.574 1.00 0.00 C ATOM 195 O LEU X 12 -0.709 -0.261 0.392 1.00 0.00 O ATOM 196 CB LEU X 12 -1.225 0.955 -2.720 1.00 0.00 C ATOM 197 CG LEU X 12 -2.003 1.987 -3.541 1.00 0.00 C ATOM 198 CD1 LEU X 12 -2.183 1.502 -4.971 1.00 0.00 C ATOM 199 CD2 LEU X 12 -3.355 2.267 -2.902 1.00 0.00 C ATOM 0 H LEU X 12 0.023 3.040 -2.341 1.00 0.00 H new ATOM 0 HA LEU X 12 -1.691 1.708 -0.736 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -0.327 0.678 -3.271 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -1.833 0.055 -2.627 1.00 0.00 H new ATOM 0 HG LEU X 12 -1.431 2.915 -3.559 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -2.738 2.247 -5.541 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -1.206 1.349 -5.429 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -2.734 0.562 -4.970 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -3.894 3.003 -3.499 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -3.933 1.344 -2.855 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -3.208 2.655 -1.894 1.00 0.00 H new ATOM 211 N LEU X 13 1.025 -0.138 -1.036 1.00 0.00 N ATOM 212 CA LEU X 13 1.780 -1.205 -0.397 1.00 0.00 C ATOM 213 C LEU X 13 3.190 -0.721 -0.100 1.00 0.00 C ATOM 214 O LEU X 13 4.100 -1.521 0.121 1.00 0.00 O ATOM 215 CB LEU X 13 1.823 -2.450 -1.291 1.00 0.00 C ATOM 216 CG LEU X 13 0.470 -3.117 -1.550 1.00 0.00 C ATOM 217 CD1 LEU X 13 0.634 -4.294 -2.498 1.00 0.00 C ATOM 218 CD2 LEU X 13 -0.166 -3.566 -0.241 1.00 0.00 C ATOM 0 H LEU X 13 1.479 0.264 -1.856 1.00 0.00 H new ATOM 0 HA LEU X 13 1.287 -1.476 0.537 1.00 0.00 H new ATOM 0 HB2 LEU X 13 2.263 -2.174 -2.249 1.00 0.00 H new ATOM 0 HB3 LEU X 13 2.489 -3.182 -0.834 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.192 -2.387 -2.017 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -0.337 -4.758 -2.673 1.00 0.00 H new ATOM 0 HD12 LEU X 13 1.045 -3.944 -3.445 1.00 0.00 H new ATOM 0 HD13 LEU X 13 1.312 -5.025 -2.057 1.00 0.00 H new ATOM 0 HD21 LEU X 13 -1.127 -4.038 -0.446 1.00 0.00 H new ATOM 0 HD22 LEU X 13 0.490 -4.281 0.256 1.00 0.00 H new ATOM 0 HD23 LEU X 13 -0.317 -2.702 0.406 1.00 0.00 H new ATOM 230 N TRP X 14 3.350 0.605 -0.103 1.00 0.00 N ATOM 231 CA TRP X 14 4.642 1.251 0.131 1.00 0.00 C ATOM 232 C TRP X 14 5.723 0.688 -0.792 1.00 0.00 C ATOM 233 O TRP X 14 6.887 0.624 -0.418 1.00 0.00 O ATOM 234 CB TRP X 14 5.078 1.083 1.593 1.00 0.00 C ATOM 235 CG TRP X 14 4.097 1.632 2.586 1.00 0.00 C ATOM 236 CD1 TRP X 14 3.972 2.930 2.988 1.00 0.00 C ATOM 237 CD2 TRP X 14 3.104 0.889 3.306 1.00 0.00 C ATOM 238 NE1 TRP X 14 2.956 3.044 3.905 1.00 0.00 N ATOM 239 CE2 TRP X 14 2.410 1.803 4.118 1.00 0.00 C ATOM 240 CE3 TRP X 14 2.736 -0.457 3.338 1.00 0.00 C ATOM 241 CZ2 TRP X 14 1.366 1.412 4.952 1.00 0.00 C ATOM 242 CZ3 TRP X 14 1.702 -0.844 4.167 1.00 0.00 C ATOM 243 CH2 TRP X 14 1.027 0.088 4.964 1.00 0.00 C ATOM 0 H TRP X 14 2.586 1.261 -0.268 1.00 0.00 H new ATOM 0 HA TRP X 14 4.517 2.312 -0.087 1.00 0.00 H new ATOM 0 HB2 TRP X 14 5.232 0.023 1.797 1.00 0.00 H new ATOM 0 HB3 TRP X 14 6.039 1.578 1.735 1.00 0.00 H new ATOM 0 HD1 TRP X 14 4.583 3.748 2.636 1.00 0.00 H new ATOM 0 HE1 TRP X 14 2.656 3.909 4.354 1.00 0.00 H new ATOM 0 HE3 TRP X 14 3.251 -1.182 2.725 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 0.843 2.129 5.567 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 1.409 -1.883 4.201 1.00 0.00 H new ATOM 0 HH2 TRP X 14 0.222 -0.246 5.602 1.00 0.00 H new ATOM 254 N LYS X 15 5.343 0.308 -2.004 1.00 0.00 N ATOM 255 CA LYS X 15 6.272 -0.351 -2.921 1.00 0.00 C ATOM 256 C LYS X 15 7.404 0.579 -3.354 1.00 0.00 C ATOM 257 O LYS X 15 8.512 0.132 -3.638 1.00 0.00 O ATOM 258 CB LYS X 15 5.527 -0.882 -4.144 1.00 0.00 C ATOM 259 CG LYS X 15 4.683 -2.112 -3.855 1.00 0.00 C ATOM 260 CD LYS X 15 5.547 -3.286 -3.425 1.00 0.00 C ATOM 261 CE LYS X 15 4.717 -4.541 -3.219 1.00 0.00 C ATOM 262 NZ LYS X 15 5.568 -5.719 -2.915 1.00 0.00 N ATOM 0 H LYS X 15 4.403 0.442 -2.377 1.00 0.00 H new ATOM 0 HA LYS X 15 6.721 -1.187 -2.384 1.00 0.00 H new ATOM 0 HB2 LYS X 15 4.884 -0.095 -4.538 1.00 0.00 H new ATOM 0 HB3 LYS X 15 6.250 -1.123 -4.923 1.00 0.00 H new ATOM 0 HG2 LYS X 15 3.960 -1.884 -3.072 1.00 0.00 H new ATOM 0 HG3 LYS X 15 4.114 -2.383 -4.745 1.00 0.00 H new ATOM 0 HD2 LYS X 15 6.310 -3.473 -4.180 1.00 0.00 H new ATOM 0 HD3 LYS X 15 6.068 -3.037 -2.500 1.00 0.00 H new ATOM 0 HE2 LYS X 15 4.012 -4.381 -2.403 1.00 0.00 H new ATOM 0 HE3 LYS X 15 4.128 -4.739 -4.115 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 4.966 -6.557 -2.781 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 6.224 -5.887 -3.705 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 6.111 -5.540 -2.046 1.00 0.00 H new ATOM 276 N ALA X 16 7.129 1.872 -3.392 1.00 0.00 N ATOM 277 CA ALA X 16 8.144 2.843 -3.780 1.00 0.00 C ATOM 278 C ALA X 16 8.853 3.409 -2.555 1.00 0.00 C ATOM 279 O ALA X 16 9.805 4.175 -2.674 1.00 0.00 O ATOM 280 CB ALA X 16 7.521 3.965 -4.599 1.00 0.00 C ATOM 0 H ALA X 16 6.220 2.273 -3.161 1.00 0.00 H new ATOM 0 HA ALA X 16 8.885 2.332 -4.395 1.00 0.00 H new ATOM 0 HB1 ALA X 16 8.293 4.682 -4.881 1.00 0.00 H new ATOM 0 HB2 ALA X 16 7.066 3.550 -5.498 1.00 0.00 H new ATOM 0 HB3 ALA X 16 6.758 4.468 -4.005 1.00 0.00 H new ATOM 286 N LEU X 17 8.390 3.014 -1.377 1.00 0.00 N ATOM 287 CA LEU X 17 8.935 3.533 -0.131 1.00 0.00 C ATOM 288 C LEU X 17 9.683 2.442 0.619 1.00 0.00 C ATOM 289 O LEU X 17 10.886 2.540 0.842 1.00 0.00 O ATOM 290 CB LEU X 17 7.821 4.108 0.764 1.00 0.00 C ATOM 291 CG LEU X 17 7.140 5.393 0.266 1.00 0.00 C ATOM 292 CD1 LEU X 17 8.174 6.433 -0.131 1.00 0.00 C ATOM 293 CD2 LEU X 17 6.189 5.104 -0.887 1.00 0.00 C ATOM 0 H LEU X 17 7.638 2.335 -1.258 1.00 0.00 H new ATOM 0 HA LEU X 17 9.629 4.336 -0.381 1.00 0.00 H new ATOM 0 HB2 LEU X 17 7.055 3.343 0.891 1.00 0.00 H new ATOM 0 HB3 LEU X 17 8.242 4.304 1.750 1.00 0.00 H new ATOM 0 HG LEU X 17 6.550 5.797 1.088 1.00 0.00 H new ATOM 0 HD11 LEU X 17 7.669 7.334 -0.480 1.00 0.00 H new ATOM 0 HD12 LEU X 17 8.795 6.676 0.731 1.00 0.00 H new ATOM 0 HD13 LEU X 17 8.801 6.036 -0.929 1.00 0.00 H new ATOM 0 HD21 LEU X 17 5.723 6.033 -1.216 1.00 0.00 H new ATOM 0 HD22 LEU X 17 6.744 4.663 -1.715 1.00 0.00 H new ATOM 0 HD23 LEU X 17 5.417 4.409 -0.557 1.00 0.00 H new ATOM 305 N ALA X 18 8.976 1.374 0.954 1.00 0.00 N ATOM 306 CA ALA X 18 9.520 0.317 1.796 1.00 0.00 C ATOM 307 C ALA X 18 10.368 -0.665 0.996 1.00 0.00 C ATOM 308 O ALA X 18 10.687 -1.750 1.471 1.00 0.00 O ATOM 309 CB ALA X 18 8.392 -0.411 2.509 1.00 0.00 C ATOM 0 H ALA X 18 8.015 1.215 0.653 1.00 0.00 H new ATOM 0 HA ALA X 18 10.173 0.781 2.536 1.00 0.00 H new ATOM 0 HB1 ALA X 18 8.807 -1.200 3.136 1.00 0.00 H new ATOM 0 HB2 ALA X 18 7.839 0.294 3.130 1.00 0.00 H new ATOM 0 HB3 ALA X 18 7.719 -0.850 1.772 1.00 0.00 H new ATOM 315 N LEU X 19 10.722 -0.287 -0.218 1.00 0.00 N ATOM 316 CA LEU X 19 11.623 -1.090 -1.021 1.00 0.00 C ATOM 317 C LEU X 19 12.960 -0.375 -1.155 1.00 0.00 C ATOM 318 O LEU X 19 14.001 -0.900 -0.761 1.00 0.00 O ATOM 319 CB LEU X 19 11.016 -1.360 -2.399 1.00 0.00 C ATOM 320 CG LEU X 19 11.830 -2.298 -3.292 1.00 0.00 C ATOM 321 CD1 LEU X 19 11.988 -3.662 -2.636 1.00 0.00 C ATOM 322 CD2 LEU X 19 11.173 -2.434 -4.654 1.00 0.00 C ATOM 0 H LEU X 19 10.400 0.570 -0.668 1.00 0.00 H new ATOM 0 HA LEU X 19 11.781 -2.049 -0.529 1.00 0.00 H new ATOM 0 HB2 LEU X 19 10.021 -1.784 -2.264 1.00 0.00 H new ATOM 0 HB3 LEU X 19 10.890 -0.409 -2.916 1.00 0.00 H new ATOM 0 HG LEU X 19 12.823 -1.868 -3.428 1.00 0.00 H new ATOM 0 HD11 LEU X 19 12.570 -4.314 -3.288 1.00 0.00 H new ATOM 0 HD12 LEU X 19 12.503 -3.549 -1.682 1.00 0.00 H new ATOM 0 HD13 LEU X 19 11.005 -4.101 -2.468 1.00 0.00 H new ATOM 0 HD21 LEU X 19 11.764 -3.105 -5.278 1.00 0.00 H new ATOM 0 HD22 LEU X 19 10.169 -2.841 -4.535 1.00 0.00 H new ATOM 0 HD23 LEU X 19 11.114 -1.455 -5.129 1.00 0.00 H new ATOM 334 N LYS X 20 12.917 0.847 -1.669 1.00 0.00 N ATOM 335 CA LYS X 20 14.124 1.642 -1.854 1.00 0.00 C ATOM 336 C LYS X 20 14.703 2.068 -0.505 1.00 0.00 C ATOM 337 O LYS X 20 15.917 2.165 -0.342 1.00 0.00 O ATOM 338 CB LYS X 20 13.822 2.871 -2.714 1.00 0.00 C ATOM 339 CG LYS X 20 13.265 2.532 -4.087 1.00 0.00 C ATOM 340 CD LYS X 20 12.987 3.785 -4.903 1.00 0.00 C ATOM 341 CE LYS X 20 14.260 4.570 -5.186 1.00 0.00 C ATOM 342 NZ LYS X 20 15.222 3.792 -6.014 1.00 0.00 N ATOM 0 H LYS X 20 12.058 1.310 -1.966 1.00 0.00 H new ATOM 0 HA LYS X 20 14.865 1.028 -2.366 1.00 0.00 H new ATOM 0 HB2 LYS X 20 13.108 3.505 -2.188 1.00 0.00 H new ATOM 0 HB3 LYS X 20 14.736 3.452 -2.835 1.00 0.00 H new ATOM 0 HG2 LYS X 20 13.973 1.899 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS X 20 12.345 1.958 -3.976 1.00 0.00 H new ATOM 0 HD2 LYS X 20 12.514 3.508 -5.845 1.00 0.00 H new ATOM 0 HD3 LYS X 20 12.281 4.419 -4.366 1.00 0.00 H new ATOM 0 HE2 LYS X 20 14.007 5.498 -5.699 1.00 0.00 H new ATOM 0 HE3 LYS X 20 14.733 4.846 -4.244 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 15.986 4.418 -6.339 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 15.626 3.021 -5.445 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 14.728 3.393 -6.837 1.00 0.00 H new ATOM 356 N LEU X 21 13.830 2.297 0.467 1.00 0.00 N ATOM 357 CA LEU X 21 14.261 2.725 1.790 1.00 0.00 C ATOM 358 C LEU X 21 14.407 1.523 2.724 1.00 0.00 C ATOM 359 O LEU X 21 14.408 1.666 3.949 1.00 0.00 O ATOM 360 CB LEU X 21 13.264 3.726 2.383 1.00 0.00 C ATOM 361 CG LEU X 21 12.935 4.932 1.497 1.00 0.00 C ATOM 362 CD1 LEU X 21 11.910 5.826 2.175 1.00 0.00 C ATOM 363 CD2 LEU X 21 14.194 5.723 1.171 1.00 0.00 C ATOM 0 H LEU X 21 12.821 2.194 0.364 1.00 0.00 H new ATOM 0 HA LEU X 21 15.231 3.211 1.689 1.00 0.00 H new ATOM 0 HB2 LEU X 21 12.337 3.199 2.608 1.00 0.00 H new ATOM 0 HB3 LEU X 21 13.662 4.091 3.330 1.00 0.00 H new ATOM 0 HG LEU X 21 12.512 4.562 0.563 1.00 0.00 H new ATOM 0 HD11 LEU X 21 11.688 6.678 1.532 1.00 0.00 H new ATOM 0 HD12 LEU X 21 10.996 5.260 2.356 1.00 0.00 H new ATOM 0 HD13 LEU X 21 12.310 6.183 3.124 1.00 0.00 H new ATOM 0 HD21 LEU X 21 13.936 6.574 0.541 1.00 0.00 H new ATOM 0 HD22 LEU X 21 14.649 6.080 2.095 1.00 0.00 H new ATOM 0 HD23 LEU X 21 14.900 5.082 0.643 1.00 0.00 H new ATOM 375 N LYS X 22 14.519 0.336 2.140 1.00 0.00 N ATOM 376 CA LYS X 22 14.715 -0.886 2.915 1.00 0.00 C ATOM 377 C LYS X 22 15.865 -1.703 2.337 1.00 0.00 C ATOM 378 O LYS X 22 16.582 -2.388 3.072 1.00 0.00 O ATOM 379 CB LYS X 22 13.435 -1.729 2.937 1.00 0.00 C ATOM 380 CG LYS X 22 13.535 -2.973 3.813 1.00 0.00 C ATOM 381 CD LYS X 22 12.309 -3.868 3.676 1.00 0.00 C ATOM 382 CE LYS X 22 11.040 -3.179 4.159 1.00 0.00 C ATOM 383 NZ LYS X 22 9.835 -4.027 3.948 1.00 0.00 N ATOM 0 H LYS X 22 14.478 0.192 1.131 1.00 0.00 H new ATOM 0 HA LYS X 22 14.961 -0.601 3.938 1.00 0.00 H new ATOM 0 HB2 LYS X 22 12.610 -1.111 3.291 1.00 0.00 H new ATOM 0 HB3 LYS X 22 13.192 -2.031 1.918 1.00 0.00 H new ATOM 0 HG2 LYS X 22 14.428 -3.537 3.542 1.00 0.00 H new ATOM 0 HG3 LYS X 22 13.651 -2.674 4.855 1.00 0.00 H new ATOM 0 HD2 LYS X 22 12.188 -4.159 2.633 1.00 0.00 H new ATOM 0 HD3 LYS X 22 12.464 -4.784 4.247 1.00 0.00 H new ATOM 0 HE2 LYS X 22 11.136 -2.942 5.218 1.00 0.00 H new ATOM 0 HE3 LYS X 22 10.916 -2.234 3.631 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 8.992 -3.523 4.289 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 9.728 -4.233 2.934 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 9.942 -4.919 4.473 1.00 0.00 H new ATOM 397 N LYS X 23 16.028 -1.614 1.016 1.00 0.00 N ATOM 398 CA LYS X 23 17.087 -2.310 0.279 1.00 0.00 C ATOM 399 C LYS X 23 16.777 -3.801 0.142 1.00 0.00 C ATOM 400 O LYS X 23 16.704 -4.317 -0.976 1.00 0.00 O ATOM 401 CB LYS X 23 18.464 -2.092 0.924 1.00 0.00 C ATOM 402 CG LYS X 23 18.904 -0.635 0.937 1.00 0.00 C ATOM 403 CD LYS X 23 20.274 -0.465 1.580 1.00 0.00 C ATOM 404 CE LYS X 23 20.707 0.991 1.600 1.00 0.00 C ATOM 405 NZ LYS X 23 20.849 1.552 0.232 1.00 0.00 N ATOM 0 H LYS X 23 15.422 -1.050 0.420 1.00 0.00 H new ATOM 0 HA LYS X 23 17.122 -1.879 -0.722 1.00 0.00 H new ATOM 0 HB2 LYS X 23 18.440 -2.465 1.948 1.00 0.00 H new ATOM 0 HB3 LYS X 23 19.206 -2.683 0.387 1.00 0.00 H new ATOM 0 HG2 LYS X 23 18.932 -0.254 -0.084 1.00 0.00 H new ATOM 0 HG3 LYS X 23 18.171 -0.038 1.480 1.00 0.00 H new ATOM 0 HD2 LYS X 23 20.249 -0.851 2.599 1.00 0.00 H new ATOM 0 HD3 LYS X 23 21.009 -1.056 1.033 1.00 0.00 H new ATOM 0 HE2 LYS X 23 19.977 1.578 2.158 1.00 0.00 H new ATOM 0 HE3 LYS X 23 21.657 1.079 2.127 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 21.335 2.470 0.282 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 21.404 0.898 -0.356 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 19.907 1.682 -0.189 1.00 0.00 H new ATOM 419 N ALA X 24 16.587 -4.469 1.278 1.00 0.00 N ATOM 420 CA ALA X 24 16.227 -5.886 1.325 1.00 0.00 C ATOM 421 C ALA X 24 17.325 -6.762 0.718 1.00 0.00 C ATOM 422 O ALA X 24 18.325 -7.021 1.416 1.00 0.00 O ATOM 423 CB ALA X 24 14.888 -6.128 0.636 1.00 0.00 C ATOM 424 OXT ALA X 24 17.181 -7.198 -0.443 1.00 0.00 O ATOM 0 H ALA X 24 16.679 -4.040 2.199 1.00 0.00 H new ATOM 0 HA ALA X 24 16.125 -6.169 2.373 1.00 0.00 H new ATOM 0 HB1 ALA X 24 14.641 -7.189 0.683 1.00 0.00 H new ATOM 0 HB2 ALA X 24 14.111 -5.552 1.138 1.00 0.00 H new ATOM 0 HB3 ALA X 24 14.954 -5.817 -0.407 1.00 0.00 H new TER 430 ALA X 24