USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=6 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+ -168:sc=-0.00299 (180deg=-0.176) USER MOD Single : X 1 LYS NZ :NH3+ 166:sc= -0.016 (180deg=-0.195) USER MOD Single : X 2 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0542) USER MOD Single : X 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 15 LYS NZ :NH3+ 171:sc=-0.00346 (180deg=-0.104) USER MOD Single : X 20 LYS NZ :NH3+ -163:sc= -0.0641 (180deg=-0.322) USER MOD Single : X 22 LYS NZ :NH3+ 172:sc= -0.0172 (180deg=-0.145) USER MOD Single : X 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS X 1 -1.706 15.546 13.235 1.00 0.00 N ATOM 2 CA LYS X 1 -1.103 16.874 13.484 1.00 0.00 C ATOM 3 C LYS X 1 0.278 16.955 12.842 1.00 0.00 C ATOM 4 O LYS X 1 1.290 17.009 13.539 1.00 0.00 O ATOM 5 CB LYS X 1 -0.995 17.140 14.989 1.00 0.00 C ATOM 6 CG LYS X 1 -2.339 17.192 15.700 1.00 0.00 C ATOM 7 CD LYS X 1 -2.176 17.423 17.194 1.00 0.00 C ATOM 8 CE LYS X 1 -1.642 18.814 17.499 1.00 0.00 C ATOM 9 NZ LYS X 1 -2.606 19.876 17.110 1.00 0.00 N ATOM 0 H1 LYS X 1 -2.713 15.568 13.494 1.00 0.00 H new ATOM 0 H2 LYS X 1 -1.613 15.306 12.227 1.00 0.00 H new ATOM 0 H3 LYS X 1 -1.216 14.829 13.808 1.00 0.00 H new ATOM 0 HA LYS X 1 -1.746 17.633 13.039 1.00 0.00 H new ATOM 0 HB2 LYS X 1 -0.384 16.360 15.444 1.00 0.00 H new ATOM 0 HB3 LYS X 1 -0.475 18.085 15.145 1.00 0.00 H new ATOM 0 HG2 LYS X 1 -2.946 17.990 15.272 1.00 0.00 H new ATOM 0 HG3 LYS X 1 -2.876 16.258 15.533 1.00 0.00 H new ATOM 0 HD2 LYS X 1 -3.137 17.287 17.689 1.00 0.00 H new ATOM 0 HD3 LYS X 1 -1.497 16.676 17.605 1.00 0.00 H new ATOM 0 HE2 LYS X 1 -1.425 18.894 18.564 1.00 0.00 H new ATOM 0 HE3 LYS X 1 -0.702 18.966 16.969 1.00 0.00 H new ATOM 0 HZ1 LYS X 1 -2.321 20.779 17.541 1.00 0.00 H new ATOM 0 HZ2 LYS X 1 -2.615 19.974 16.075 1.00 0.00 H new ATOM 0 HZ3 LYS X 1 -3.558 19.620 17.442 1.00 0.00 H new ATOM 25 N LYS X 2 0.302 16.959 11.507 1.00 0.00 N ATOM 26 CA LYS X 2 1.551 17.007 10.740 1.00 0.00 C ATOM 27 C LYS X 2 2.513 15.899 11.166 1.00 0.00 C ATOM 28 O LYS X 2 3.713 16.130 11.310 1.00 0.00 O ATOM 29 CB LYS X 2 2.231 18.371 10.901 1.00 0.00 C ATOM 30 CG LYS X 2 1.447 19.534 10.312 1.00 0.00 C ATOM 31 CD LYS X 2 1.274 19.390 8.808 1.00 0.00 C ATOM 32 CE LYS X 2 0.708 20.656 8.185 1.00 0.00 C ATOM 33 NZ LYS X 2 -0.615 21.024 8.753 1.00 0.00 N ATOM 0 H LYS X 2 -0.538 16.929 10.929 1.00 0.00 H new ATOM 0 HA LYS X 2 1.295 16.854 9.692 1.00 0.00 H new ATOM 0 HB2 LYS X 2 2.395 18.559 11.962 1.00 0.00 H new ATOM 0 HB3 LYS X 2 3.212 18.333 10.428 1.00 0.00 H new ATOM 0 HG2 LYS X 2 0.468 19.591 10.787 1.00 0.00 H new ATOM 0 HG3 LYS X 2 1.963 20.469 10.531 1.00 0.00 H new ATOM 0 HD2 LYS X 2 2.236 19.158 8.351 1.00 0.00 H new ATOM 0 HD3 LYS X 2 0.610 18.552 8.596 1.00 0.00 H new ATOM 0 HE2 LYS X 2 1.408 21.478 8.339 1.00 0.00 H new ATOM 0 HE3 LYS X 2 0.612 20.516 7.108 1.00 0.00 H new ATOM 0 HZ1 LYS X 2 -1.006 21.832 8.228 1.00 0.00 H new ATOM 0 HZ2 LYS X 2 -1.263 20.215 8.675 1.00 0.00 H new ATOM 0 HZ3 LYS X 2 -0.503 21.283 9.754 1.00 0.00 H new ATOM 47 N LEU X 3 1.989 14.691 11.348 1.00 0.00 N ATOM 48 CA LEU X 3 2.797 13.584 11.846 1.00 0.00 C ATOM 49 C LEU X 3 3.608 12.947 10.717 1.00 0.00 C ATOM 50 O LEU X 3 3.271 11.865 10.222 1.00 0.00 O ATOM 51 CB LEU X 3 1.911 12.540 12.527 1.00 0.00 C ATOM 52 CG LEU X 3 2.655 11.480 13.341 1.00 0.00 C ATOM 53 CD1 LEU X 3 3.447 12.134 14.459 1.00 0.00 C ATOM 54 CD2 LEU X 3 1.677 10.465 13.904 1.00 0.00 C ATOM 0 H LEU X 3 1.015 14.455 11.159 1.00 0.00 H new ATOM 0 HA LEU X 3 3.497 13.979 12.582 1.00 0.00 H new ATOM 0 HB2 LEU X 3 1.212 13.055 13.186 1.00 0.00 H new ATOM 0 HB3 LEU X 3 1.318 12.037 11.763 1.00 0.00 H new ATOM 0 HG LEU X 3 3.351 10.960 12.683 1.00 0.00 H new ATOM 0 HD11 LEU X 3 3.971 11.368 15.030 1.00 0.00 H new ATOM 0 HD12 LEU X 3 4.171 12.829 14.034 1.00 0.00 H new ATOM 0 HD13 LEU X 3 2.768 12.676 15.117 1.00 0.00 H new ATOM 0 HD21 LEU X 3 2.221 9.717 14.481 1.00 0.00 H new ATOM 0 HD22 LEU X 3 0.960 10.971 14.550 1.00 0.00 H new ATOM 0 HD23 LEU X 3 1.147 9.977 13.086 1.00 0.00 H new ATOM 66 N LYS X 4 4.670 13.648 10.320 1.00 0.00 N ATOM 67 CA LYS X 4 5.603 13.201 9.283 1.00 0.00 C ATOM 68 C LYS X 4 4.927 13.105 7.920 1.00 0.00 C ATOM 69 O LYS X 4 5.323 12.289 7.090 1.00 0.00 O ATOM 70 CB LYS X 4 6.252 11.853 9.629 1.00 0.00 C ATOM 71 CG LYS X 4 6.971 11.830 10.970 1.00 0.00 C ATOM 72 CD LYS X 4 8.157 10.871 10.957 1.00 0.00 C ATOM 73 CE LYS X 4 7.775 9.481 10.470 1.00 0.00 C ATOM 74 NZ LYS X 4 6.820 8.800 11.380 1.00 0.00 N ATOM 0 H LYS X 4 4.911 14.557 10.715 1.00 0.00 H new ATOM 0 HA LYS X 4 6.386 13.958 9.236 1.00 0.00 H new ATOM 0 HB2 LYS X 4 5.482 11.082 9.630 1.00 0.00 H new ATOM 0 HB3 LYS X 4 6.963 11.593 8.844 1.00 0.00 H new ATOM 0 HG2 LYS X 4 7.317 12.834 11.215 1.00 0.00 H new ATOM 0 HG3 LYS X 4 6.272 11.534 11.753 1.00 0.00 H new ATOM 0 HD2 LYS X 4 8.940 11.275 10.316 1.00 0.00 H new ATOM 0 HD3 LYS X 4 8.573 10.799 11.962 1.00 0.00 H new ATOM 0 HE2 LYS X 4 7.333 9.557 9.476 1.00 0.00 H new ATOM 0 HE3 LYS X 4 8.675 8.874 10.373 1.00 0.00 H new ATOM 0 HZ1 LYS X 4 6.593 7.858 11.003 1.00 0.00 H new ATOM 0 HZ2 LYS X 4 7.249 8.701 12.322 1.00 0.00 H new ATOM 0 HZ3 LYS X 4 5.949 9.363 11.453 1.00 0.00 H new ATOM 88 N LEU X 5 3.919 13.947 7.700 1.00 0.00 N ATOM 89 CA LEU X 5 3.174 13.971 6.439 1.00 0.00 C ATOM 90 C LEU X 5 2.430 12.653 6.210 1.00 0.00 C ATOM 91 O LEU X 5 2.982 11.690 5.677 1.00 0.00 O ATOM 92 CB LEU X 5 4.108 14.270 5.257 1.00 0.00 C ATOM 93 CG LEU X 5 3.435 14.298 3.878 1.00 0.00 C ATOM 94 CD1 LEU X 5 2.384 15.395 3.810 1.00 0.00 C ATOM 95 CD2 LEU X 5 4.477 14.486 2.786 1.00 0.00 C ATOM 0 H LEU X 5 3.596 14.629 8.386 1.00 0.00 H new ATOM 0 HA LEU X 5 2.436 14.770 6.507 1.00 0.00 H new ATOM 0 HB2 LEU X 5 4.587 15.234 5.429 1.00 0.00 H new ATOM 0 HB3 LEU X 5 4.899 13.520 5.242 1.00 0.00 H new ATOM 0 HG LEU X 5 2.935 13.342 3.721 1.00 0.00 H new ATOM 0 HD11 LEU X 5 1.921 15.395 2.823 1.00 0.00 H new ATOM 0 HD12 LEU X 5 1.622 15.216 4.568 1.00 0.00 H new ATOM 0 HD13 LEU X 5 2.855 16.362 3.990 1.00 0.00 H new ATOM 0 HD21 LEU X 5 3.985 14.504 1.813 1.00 0.00 H new ATOM 0 HD22 LEU X 5 5.004 15.427 2.944 1.00 0.00 H new ATOM 0 HD23 LEU X 5 5.190 13.662 2.817 1.00 0.00 H new ATOM 107 N ALA X 6 1.168 12.623 6.608 1.00 0.00 N ATOM 108 CA ALA X 6 0.348 11.431 6.463 1.00 0.00 C ATOM 109 C ALA X 6 -0.879 11.737 5.619 1.00 0.00 C ATOM 110 O ALA X 6 -1.928 11.112 5.768 1.00 0.00 O ATOM 111 CB ALA X 6 -0.057 10.901 7.829 1.00 0.00 C ATOM 0 H ALA X 6 0.688 13.415 7.036 1.00 0.00 H new ATOM 0 HA ALA X 6 0.931 10.662 5.956 1.00 0.00 H new ATOM 0 HB1 ALA X 6 -0.671 10.009 7.706 1.00 0.00 H new ATOM 0 HB2 ALA X 6 0.836 10.651 8.402 1.00 0.00 H new ATOM 0 HB3 ALA X 6 -0.627 11.663 8.360 1.00 0.00 H new ATOM 117 N LEU X 7 -0.737 12.703 4.726 1.00 0.00 N ATOM 118 CA LEU X 7 -1.838 13.131 3.885 1.00 0.00 C ATOM 119 C LEU X 7 -1.703 12.543 2.486 1.00 0.00 C ATOM 120 O LEU X 7 -0.799 12.910 1.735 1.00 0.00 O ATOM 121 CB LEU X 7 -1.889 14.658 3.809 1.00 0.00 C ATOM 122 CG LEU X 7 -3.084 15.228 3.047 1.00 0.00 C ATOM 123 CD1 LEU X 7 -4.384 14.825 3.724 1.00 0.00 C ATOM 124 CD2 LEU X 7 -2.973 16.740 2.949 1.00 0.00 C ATOM 0 H LEU X 7 0.136 13.207 4.566 1.00 0.00 H new ATOM 0 HA LEU X 7 -2.766 12.770 4.327 1.00 0.00 H new ATOM 0 HB2 LEU X 7 -1.901 15.057 4.823 1.00 0.00 H new ATOM 0 HB3 LEU X 7 -0.973 15.014 3.337 1.00 0.00 H new ATOM 0 HG LEU X 7 -3.084 14.818 2.037 1.00 0.00 H new ATOM 0 HD11 LEU X 7 -5.226 15.239 3.170 1.00 0.00 H new ATOM 0 HD12 LEU X 7 -4.462 13.738 3.745 1.00 0.00 H new ATOM 0 HD13 LEU X 7 -4.397 15.209 4.744 1.00 0.00 H new ATOM 0 HD21 LEU X 7 -3.831 17.133 2.404 1.00 0.00 H new ATOM 0 HD22 LEU X 7 -2.952 17.169 3.951 1.00 0.00 H new ATOM 0 HD23 LEU X 7 -2.056 17.004 2.422 1.00 0.00 H new ATOM 136 N ALA X 8 -2.583 11.591 2.173 1.00 0.00 N ATOM 137 CA ALA X 8 -2.654 10.958 0.855 1.00 0.00 C ATOM 138 C ALA X 8 -1.469 10.030 0.610 1.00 0.00 C ATOM 139 O ALA X 8 -1.379 9.392 -0.436 1.00 0.00 O ATOM 140 CB ALA X 8 -2.765 11.997 -0.254 1.00 0.00 C ATOM 0 H ALA X 8 -3.273 11.234 2.834 1.00 0.00 H new ATOM 0 HA ALA X 8 -3.559 10.350 0.841 1.00 0.00 H new ATOM 0 HB1 ALA X 8 -2.816 11.494 -1.220 1.00 0.00 H new ATOM 0 HB2 ALA X 8 -3.667 12.592 -0.107 1.00 0.00 H new ATOM 0 HB3 ALA X 8 -1.892 12.649 -0.230 1.00 0.00 H new ATOM 146 N LYS X 9 -0.575 9.940 1.585 1.00 0.00 N ATOM 147 CA LYS X 9 0.587 9.071 1.482 1.00 0.00 C ATOM 148 C LYS X 9 0.208 7.612 1.769 1.00 0.00 C ATOM 149 O LYS X 9 0.461 6.741 0.944 1.00 0.00 O ATOM 150 CB LYS X 9 1.700 9.526 2.437 1.00 0.00 C ATOM 151 CG LYS X 9 3.003 8.770 2.245 1.00 0.00 C ATOM 152 CD LYS X 9 3.907 8.897 3.458 1.00 0.00 C ATOM 153 CE LYS X 9 5.258 8.237 3.223 1.00 0.00 C ATOM 154 NZ LYS X 9 5.989 8.008 4.497 1.00 0.00 N ATOM 0 H LYS X 9 -0.634 10.461 2.460 1.00 0.00 H new ATOM 0 HA LYS X 9 0.960 9.137 0.460 1.00 0.00 H new ATOM 0 HB2 LYS X 9 1.881 10.591 2.291 1.00 0.00 H new ATOM 0 HB3 LYS X 9 1.362 9.398 3.465 1.00 0.00 H new ATOM 0 HG2 LYS X 9 2.790 7.718 2.058 1.00 0.00 H new ATOM 0 HG3 LYS X 9 3.519 9.152 1.364 1.00 0.00 H new ATOM 0 HD2 LYS X 9 4.053 9.951 3.695 1.00 0.00 H new ATOM 0 HD3 LYS X 9 3.424 8.440 4.322 1.00 0.00 H new ATOM 0 HE2 LYS X 9 5.114 7.286 2.711 1.00 0.00 H new ATOM 0 HE3 LYS X 9 5.860 8.865 2.566 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 6.904 7.557 4.296 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 6.149 8.918 4.974 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 5.426 7.388 5.114 1.00 0.00 H new ATOM 168 N PRO X 10 -0.403 7.308 2.939 1.00 0.00 N ATOM 169 CA PRO X 10 -0.784 5.936 3.283 1.00 0.00 C ATOM 170 C PRO X 10 -2.067 5.490 2.584 1.00 0.00 C ATOM 171 O PRO X 10 -2.279 4.299 2.354 1.00 0.00 O ATOM 172 CB PRO X 10 -1.001 5.977 4.807 1.00 0.00 C ATOM 173 CG PRO X 10 -0.649 7.366 5.241 1.00 0.00 C ATOM 174 CD PRO X 10 -0.750 8.236 4.024 1.00 0.00 C ATOM 0 HA PRO X 10 -0.020 5.225 2.968 1.00 0.00 H new ATOM 0 HB2 PRO X 10 -2.035 5.740 5.060 1.00 0.00 H new ATOM 0 HB3 PRO X 10 -0.373 5.241 5.310 1.00 0.00 H new ATOM 0 HG2 PRO X 10 -1.327 7.711 6.021 1.00 0.00 H new ATOM 0 HG3 PRO X 10 0.358 7.398 5.657 1.00 0.00 H new ATOM 0 HD2 PRO X 10 -1.752 8.647 3.901 1.00 0.00 H new ATOM 0 HD3 PRO X 10 -0.063 9.081 4.071 1.00 0.00 H new ATOM 182 N ALA X 11 -2.913 6.452 2.242 1.00 0.00 N ATOM 183 CA ALA X 11 -4.213 6.149 1.656 1.00 0.00 C ATOM 184 C ALA X 11 -4.125 5.925 0.151 1.00 0.00 C ATOM 185 O ALA X 11 -5.042 5.372 -0.454 1.00 0.00 O ATOM 186 CB ALA X 11 -5.203 7.262 1.965 1.00 0.00 C ATOM 0 H ALA X 11 -2.724 7.447 2.360 1.00 0.00 H new ATOM 0 HA ALA X 11 -4.563 5.219 2.105 1.00 0.00 H new ATOM 0 HB1 ALA X 11 -6.170 7.023 1.521 1.00 0.00 H new ATOM 0 HB2 ALA X 11 -5.314 7.361 3.045 1.00 0.00 H new ATOM 0 HB3 ALA X 11 -4.836 8.201 1.550 1.00 0.00 H new ATOM 192 N LEU X 12 -3.020 6.347 -0.450 1.00 0.00 N ATOM 193 CA LEU X 12 -2.859 6.242 -1.894 1.00 0.00 C ATOM 194 C LEU X 12 -1.490 5.688 -2.249 1.00 0.00 C ATOM 195 O LEU X 12 -0.477 6.146 -1.727 1.00 0.00 O ATOM 196 CB LEU X 12 -3.043 7.609 -2.556 1.00 0.00 C ATOM 197 CG LEU X 12 -4.450 8.201 -2.469 1.00 0.00 C ATOM 198 CD1 LEU X 12 -4.471 9.604 -3.052 1.00 0.00 C ATOM 199 CD2 LEU X 12 -5.453 7.311 -3.193 1.00 0.00 C ATOM 0 H LEU X 12 -2.226 6.763 0.037 1.00 0.00 H new ATOM 0 HA LEU X 12 -3.623 5.558 -2.264 1.00 0.00 H new ATOM 0 HB2 LEU X 12 -2.344 8.310 -2.100 1.00 0.00 H new ATOM 0 HB3 LEU X 12 -2.769 7.523 -3.607 1.00 0.00 H new ATOM 0 HG LEU X 12 -4.735 8.256 -1.418 1.00 0.00 H new ATOM 0 HD11 LEU X 12 -5.479 10.012 -2.983 1.00 0.00 H new ATOM 0 HD12 LEU X 12 -3.783 10.240 -2.495 1.00 0.00 H new ATOM 0 HD13 LEU X 12 -4.165 9.568 -4.098 1.00 0.00 H new ATOM 0 HD21 LEU X 12 -6.448 7.750 -3.119 1.00 0.00 H new ATOM 0 HD22 LEU X 12 -5.171 7.224 -4.242 1.00 0.00 H new ATOM 0 HD23 LEU X 12 -5.458 6.322 -2.736 1.00 0.00 H new ATOM 211 N LEU X 13 -1.476 4.701 -3.142 1.00 0.00 N ATOM 212 CA LEU X 13 -0.234 4.109 -3.641 1.00 0.00 C ATOM 213 C LEU X 13 0.566 3.465 -2.514 1.00 0.00 C ATOM 214 O LEU X 13 1.797 3.528 -2.492 1.00 0.00 O ATOM 215 CB LEU X 13 0.633 5.153 -4.371 1.00 0.00 C ATOM 216 CG LEU X 13 0.148 5.579 -5.764 1.00 0.00 C ATOM 217 CD1 LEU X 13 -1.113 6.429 -5.685 1.00 0.00 C ATOM 218 CD2 LEU X 13 1.250 6.330 -6.495 1.00 0.00 C ATOM 0 H LEU X 13 -2.320 4.290 -3.539 1.00 0.00 H new ATOM 0 HA LEU X 13 -0.515 3.334 -4.354 1.00 0.00 H new ATOM 0 HB2 LEU X 13 0.700 6.042 -3.744 1.00 0.00 H new ATOM 0 HB3 LEU X 13 1.643 4.754 -4.467 1.00 0.00 H new ATOM 0 HG LEU X 13 -0.100 4.676 -6.322 1.00 0.00 H new ATOM 0 HD11 LEU X 13 -1.425 6.711 -6.691 1.00 0.00 H new ATOM 0 HD12 LEU X 13 -1.907 5.858 -5.205 1.00 0.00 H new ATOM 0 HD13 LEU X 13 -0.910 7.328 -5.103 1.00 0.00 H new ATOM 0 HD21 LEU X 13 0.895 6.627 -7.482 1.00 0.00 H new ATOM 0 HD22 LEU X 13 1.525 7.218 -5.926 1.00 0.00 H new ATOM 0 HD23 LEU X 13 2.121 5.684 -6.602 1.00 0.00 H new ATOM 230 N TRP X 14 -0.132 2.801 -1.601 1.00 0.00 N ATOM 231 CA TRP X 14 0.520 2.173 -0.471 1.00 0.00 C ATOM 232 C TRP X 14 1.142 0.871 -0.937 1.00 0.00 C ATOM 233 O TRP X 14 2.099 0.371 -0.349 1.00 0.00 O ATOM 234 CB TRP X 14 -0.468 1.939 0.683 1.00 0.00 C ATOM 235 CG TRP X 14 -1.595 1.006 0.350 1.00 0.00 C ATOM 236 CD1 TRP X 14 -1.703 -0.306 0.709 1.00 0.00 C ATOM 237 CD2 TRP X 14 -2.777 1.314 -0.400 1.00 0.00 C ATOM 238 NE1 TRP X 14 -2.872 -0.834 0.219 1.00 0.00 N ATOM 239 CE2 TRP X 14 -3.549 0.139 -0.461 1.00 0.00 C ATOM 240 CE3 TRP X 14 -3.257 2.469 -1.029 1.00 0.00 C ATOM 241 CZ2 TRP X 14 -4.771 0.088 -1.126 1.00 0.00 C ATOM 242 CZ3 TRP X 14 -4.470 2.416 -1.685 1.00 0.00 C ATOM 243 CH2 TRP X 14 -5.216 1.233 -1.730 1.00 0.00 C ATOM 0 H TRP X 14 -1.145 2.687 -1.625 1.00 0.00 H new ATOM 0 HA TRP X 14 1.299 2.831 -0.087 1.00 0.00 H new ATOM 0 HB2 TRP X 14 0.078 1.540 1.538 1.00 0.00 H new ATOM 0 HB3 TRP X 14 -0.884 2.898 0.990 1.00 0.00 H new ATOM 0 HD1 TRP X 14 -0.975 -0.850 1.293 1.00 0.00 H new ATOM 0 HE1 TRP X 14 -3.185 -1.797 0.343 1.00 0.00 H new ATOM 0 HE3 TRP X 14 -2.687 3.386 -1.001 1.00 0.00 H new ATOM 0 HZ2 TRP X 14 -5.348 -0.824 -1.164 1.00 0.00 H new ATOM 0 HZ3 TRP X 14 -4.850 3.302 -2.172 1.00 0.00 H new ATOM 0 HH2 TRP X 14 -6.162 1.223 -2.252 1.00 0.00 H new ATOM 254 N LYS X 15 0.609 0.343 -2.033 1.00 0.00 N ATOM 255 CA LYS X 15 1.193 -0.817 -2.670 1.00 0.00 C ATOM 256 C LYS X 15 2.175 -0.377 -3.753 1.00 0.00 C ATOM 257 O LYS X 15 2.529 -1.145 -4.649 1.00 0.00 O ATOM 258 CB LYS X 15 0.112 -1.733 -3.256 1.00 0.00 C ATOM 259 CG LYS X 15 -0.767 -2.397 -2.204 1.00 0.00 C ATOM 260 CD LYS X 15 0.056 -3.225 -1.224 1.00 0.00 C ATOM 261 CE LYS X 15 -0.821 -3.908 -0.184 1.00 0.00 C ATOM 262 NZ LYS X 15 -1.719 -4.926 -0.789 1.00 0.00 N ATOM 0 H LYS X 15 -0.226 0.704 -2.494 1.00 0.00 H new ATOM 0 HA LYS X 15 1.733 -1.388 -1.915 1.00 0.00 H new ATOM 0 HB2 LYS X 15 -0.519 -1.151 -3.928 1.00 0.00 H new ATOM 0 HB3 LYS X 15 0.591 -2.506 -3.857 1.00 0.00 H new ATOM 0 HG2 LYS X 15 -1.322 -1.634 -1.659 1.00 0.00 H new ATOM 0 HG3 LYS X 15 -1.501 -3.036 -2.694 1.00 0.00 H new ATOM 0 HD2 LYS X 15 0.624 -3.978 -1.771 1.00 0.00 H new ATOM 0 HD3 LYS X 15 0.780 -2.582 -0.723 1.00 0.00 H new ATOM 0 HE2 LYS X 15 -0.189 -4.383 0.566 1.00 0.00 H new ATOM 0 HE3 LYS X 15 -1.420 -3.158 0.333 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 -2.185 -5.470 -0.035 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 -2.440 -4.452 -1.370 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 -1.162 -5.570 -1.386 1.00 0.00 H new ATOM 276 N ALA X 16 2.607 0.872 -3.666 1.00 0.00 N ATOM 277 CA ALA X 16 3.584 1.404 -4.601 1.00 0.00 C ATOM 278 C ALA X 16 4.826 1.902 -3.870 1.00 0.00 C ATOM 279 O ALA X 16 5.946 1.550 -4.227 1.00 0.00 O ATOM 280 CB ALA X 16 2.971 2.520 -5.436 1.00 0.00 C ATOM 0 H ALA X 16 2.296 1.536 -2.957 1.00 0.00 H new ATOM 0 HA ALA X 16 3.887 0.598 -5.269 1.00 0.00 H new ATOM 0 HB1 ALA X 16 3.717 2.906 -6.131 1.00 0.00 H new ATOM 0 HB2 ALA X 16 2.121 2.130 -5.996 1.00 0.00 H new ATOM 0 HB3 ALA X 16 2.636 3.323 -4.780 1.00 0.00 H new ATOM 286 N LEU X 17 4.629 2.687 -2.819 1.00 0.00 N ATOM 287 CA LEU X 17 5.748 3.286 -2.104 1.00 0.00 C ATOM 288 C LEU X 17 6.239 2.358 -1.003 1.00 0.00 C ATOM 289 O LEU X 17 7.247 2.624 -0.349 1.00 0.00 O ATOM 290 CB LEU X 17 5.360 4.668 -1.545 1.00 0.00 C ATOM 291 CG LEU X 17 4.043 4.745 -0.755 1.00 0.00 C ATOM 292 CD1 LEU X 17 4.189 4.150 0.640 1.00 0.00 C ATOM 293 CD2 LEU X 17 3.561 6.186 -0.665 1.00 0.00 C ATOM 0 H LEU X 17 3.710 2.923 -2.444 1.00 0.00 H new ATOM 0 HA LEU X 17 6.569 3.432 -2.806 1.00 0.00 H new ATOM 0 HB2 LEU X 17 6.166 5.013 -0.898 1.00 0.00 H new ATOM 0 HB3 LEU X 17 5.299 5.368 -2.378 1.00 0.00 H new ATOM 0 HG LEU X 17 3.301 4.154 -1.293 1.00 0.00 H new ATOM 0 HD11 LEU X 17 3.238 4.222 1.168 1.00 0.00 H new ATOM 0 HD12 LEU X 17 4.481 3.103 0.560 1.00 0.00 H new ATOM 0 HD13 LEU X 17 4.953 4.698 1.191 1.00 0.00 H new ATOM 0 HD21 LEU X 17 2.628 6.223 -0.103 1.00 0.00 H new ATOM 0 HD22 LEU X 17 4.314 6.791 -0.159 1.00 0.00 H new ATOM 0 HD23 LEU X 17 3.396 6.578 -1.669 1.00 0.00 H new ATOM 305 N ALA X 18 5.513 1.271 -0.800 1.00 0.00 N ATOM 306 CA ALA X 18 5.910 0.282 0.179 1.00 0.00 C ATOM 307 C ALA X 18 6.246 -1.049 -0.488 1.00 0.00 C ATOM 308 O ALA X 18 7.177 -1.744 -0.081 1.00 0.00 O ATOM 309 CB ALA X 18 4.825 0.098 1.225 1.00 0.00 C ATOM 0 H ALA X 18 4.650 1.055 -1.299 1.00 0.00 H new ATOM 0 HA ALA X 18 6.810 0.645 0.676 1.00 0.00 H new ATOM 0 HB1 ALA X 18 5.143 -0.650 1.952 1.00 0.00 H new ATOM 0 HB2 ALA X 18 4.646 1.045 1.734 1.00 0.00 H new ATOM 0 HB3 ALA X 18 3.906 -0.234 0.742 1.00 0.00 H new ATOM 315 N LEU X 19 5.496 -1.392 -1.531 1.00 0.00 N ATOM 316 CA LEU X 19 5.681 -2.668 -2.219 1.00 0.00 C ATOM 317 C LEU X 19 6.927 -2.644 -3.104 1.00 0.00 C ATOM 318 O LEU X 19 7.413 -3.683 -3.535 1.00 0.00 O ATOM 319 CB LEU X 19 4.441 -3.012 -3.050 1.00 0.00 C ATOM 320 CG LEU X 19 4.426 -4.414 -3.669 1.00 0.00 C ATOM 321 CD1 LEU X 19 4.417 -5.480 -2.584 1.00 0.00 C ATOM 322 CD2 LEU X 19 3.223 -4.579 -4.581 1.00 0.00 C ATOM 0 H LEU X 19 4.756 -0.807 -1.918 1.00 0.00 H new ATOM 0 HA LEU X 19 5.822 -3.440 -1.463 1.00 0.00 H new ATOM 0 HB2 LEU X 19 3.560 -2.905 -2.417 1.00 0.00 H new ATOM 0 HB3 LEU X 19 4.348 -2.279 -3.852 1.00 0.00 H new ATOM 0 HG LEU X 19 5.332 -4.535 -4.263 1.00 0.00 H new ATOM 0 HD11 LEU X 19 4.406 -6.468 -3.045 1.00 0.00 H new ATOM 0 HD12 LEU X 19 5.309 -5.377 -1.966 1.00 0.00 H new ATOM 0 HD13 LEU X 19 3.529 -5.360 -1.963 1.00 0.00 H new ATOM 0 HD21 LEU X 19 3.228 -5.580 -5.012 1.00 0.00 H new ATOM 0 HD22 LEU X 19 2.308 -4.436 -4.006 1.00 0.00 H new ATOM 0 HD23 LEU X 19 3.268 -3.839 -5.380 1.00 0.00 H new ATOM 334 N LYS X 20 7.445 -1.454 -3.376 1.00 0.00 N ATOM 335 CA LYS X 20 8.692 -1.333 -4.122 1.00 0.00 C ATOM 336 C LYS X 20 9.882 -1.359 -3.172 1.00 0.00 C ATOM 337 O LYS X 20 11.034 -1.443 -3.599 1.00 0.00 O ATOM 338 CB LYS X 20 8.700 -0.060 -4.968 1.00 0.00 C ATOM 339 CG LYS X 20 7.717 -0.107 -6.124 1.00 0.00 C ATOM 340 CD LYS X 20 7.758 1.159 -6.965 1.00 0.00 C ATOM 341 CE LYS X 20 6.794 1.075 -8.139 1.00 0.00 C ATOM 342 NZ LYS X 20 7.113 -0.068 -9.033 1.00 0.00 N ATOM 0 H LYS X 20 7.027 -0.567 -3.095 1.00 0.00 H new ATOM 0 HA LYS X 20 8.772 -2.184 -4.798 1.00 0.00 H new ATOM 0 HB2 LYS X 20 8.463 0.793 -4.332 1.00 0.00 H new ATOM 0 HB3 LYS X 20 9.704 0.103 -5.359 1.00 0.00 H new ATOM 0 HG2 LYS X 20 7.941 -0.967 -6.755 1.00 0.00 H new ATOM 0 HG3 LYS X 20 6.709 -0.251 -5.736 1.00 0.00 H new ATOM 0 HD2 LYS X 20 7.505 2.019 -6.344 1.00 0.00 H new ATOM 0 HD3 LYS X 20 8.771 1.320 -7.334 1.00 0.00 H new ATOM 0 HE2 LYS X 20 5.775 0.972 -7.766 1.00 0.00 H new ATOM 0 HE3 LYS X 20 6.832 2.004 -8.708 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 6.641 0.066 -9.950 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 8.142 -0.119 -9.178 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 6.780 -0.952 -8.598 1.00 0.00 H new ATOM 356 N LEU X 21 9.592 -1.290 -1.881 1.00 0.00 N ATOM 357 CA LEU X 21 10.610 -1.418 -0.854 1.00 0.00 C ATOM 358 C LEU X 21 10.721 -2.883 -0.452 1.00 0.00 C ATOM 359 O LEU X 21 11.815 -3.413 -0.249 1.00 0.00 O ATOM 360 CB LEU X 21 10.251 -0.551 0.359 1.00 0.00 C ATOM 361 CG LEU X 21 11.280 -0.547 1.490 1.00 0.00 C ATOM 362 CD1 LEU X 21 12.619 -0.030 0.989 1.00 0.00 C ATOM 363 CD2 LEU X 21 10.779 0.287 2.661 1.00 0.00 C ATOM 0 H LEU X 21 8.649 -1.145 -1.519 1.00 0.00 H new ATOM 0 HA LEU X 21 11.570 -1.075 -1.241 1.00 0.00 H new ATOM 0 HB2 LEU X 21 10.104 0.475 0.020 1.00 0.00 H new ATOM 0 HB3 LEU X 21 9.297 -0.894 0.760 1.00 0.00 H new ATOM 0 HG LEU X 21 11.420 -1.571 1.837 1.00 0.00 H new ATOM 0 HD11 LEU X 21 13.340 -0.034 1.807 1.00 0.00 H new ATOM 0 HD12 LEU X 21 12.979 -0.672 0.185 1.00 0.00 H new ATOM 0 HD13 LEU X 21 12.500 0.987 0.615 1.00 0.00 H new ATOM 0 HD21 LEU X 21 11.523 0.280 3.458 1.00 0.00 H new ATOM 0 HD22 LEU X 21 10.610 1.312 2.332 1.00 0.00 H new ATOM 0 HD23 LEU X 21 9.845 -0.133 3.033 1.00 0.00 H new ATOM 375 N LYS X 22 9.569 -3.532 -0.351 1.00 0.00 N ATOM 376 CA LYS X 22 9.502 -4.968 -0.137 1.00 0.00 C ATOM 377 C LYS X 22 8.718 -5.612 -1.269 1.00 0.00 C ATOM 378 O LYS X 22 7.517 -5.851 -1.144 1.00 0.00 O ATOM 379 CB LYS X 22 8.843 -5.290 1.205 1.00 0.00 C ATOM 380 CG LYS X 22 9.685 -4.906 2.411 1.00 0.00 C ATOM 381 CD LYS X 22 9.048 -5.373 3.713 1.00 0.00 C ATOM 382 CE LYS X 22 8.814 -6.879 3.720 1.00 0.00 C ATOM 383 NZ LYS X 22 10.066 -7.643 3.475 1.00 0.00 N ATOM 0 H LYS X 22 8.658 -3.078 -0.415 1.00 0.00 H new ATOM 0 HA LYS X 22 10.516 -5.367 -0.121 1.00 0.00 H new ATOM 0 HB2 LYS X 22 7.886 -4.772 1.262 1.00 0.00 H new ATOM 0 HB3 LYS X 22 8.630 -6.358 1.248 1.00 0.00 H new ATOM 0 HG2 LYS X 22 10.679 -5.343 2.315 1.00 0.00 H new ATOM 0 HG3 LYS X 22 9.813 -3.824 2.436 1.00 0.00 H new ATOM 0 HD2 LYS X 22 9.691 -5.101 4.550 1.00 0.00 H new ATOM 0 HD3 LYS X 22 8.099 -4.857 3.859 1.00 0.00 H new ATOM 0 HE2 LYS X 22 8.392 -7.175 4.680 1.00 0.00 H new ATOM 0 HE3 LYS X 22 8.079 -7.134 2.956 1.00 0.00 H new ATOM 0 HZ1 LYS X 22 9.888 -8.657 3.622 1.00 0.00 H new ATOM 0 HZ2 LYS X 22 10.383 -7.485 2.497 1.00 0.00 H new ATOM 0 HZ3 LYS X 22 10.803 -7.322 4.134 1.00 0.00 H new ATOM 397 N LYS X 23 9.399 -5.876 -2.376 1.00 0.00 N ATOM 398 CA LYS X 23 8.741 -6.396 -3.565 1.00 0.00 C ATOM 399 C LYS X 23 8.275 -7.831 -3.360 1.00 0.00 C ATOM 400 O LYS X 23 8.936 -8.626 -2.683 1.00 0.00 O ATOM 401 CB LYS X 23 9.664 -6.319 -4.787 1.00 0.00 C ATOM 402 CG LYS X 23 10.147 -4.912 -5.112 1.00 0.00 C ATOM 403 CD LYS X 23 10.631 -4.816 -6.553 1.00 0.00 C ATOM 404 CE LYS X 23 11.258 -3.462 -6.863 1.00 0.00 C ATOM 405 NZ LYS X 23 12.615 -3.329 -6.270 1.00 0.00 N ATOM 0 H LYS X 23 10.405 -5.739 -2.475 1.00 0.00 H new ATOM 0 HA LYS X 23 7.867 -5.771 -3.746 1.00 0.00 H new ATOM 0 HB2 LYS X 23 10.530 -6.959 -4.616 1.00 0.00 H new ATOM 0 HB3 LYS X 23 9.137 -6.720 -5.653 1.00 0.00 H new ATOM 0 HG2 LYS X 23 9.338 -4.200 -4.949 1.00 0.00 H new ATOM 0 HG3 LYS X 23 10.955 -4.636 -4.435 1.00 0.00 H new ATOM 0 HD2 LYS X 23 11.360 -5.604 -6.742 1.00 0.00 H new ATOM 0 HD3 LYS X 23 9.793 -4.989 -7.228 1.00 0.00 H new ATOM 0 HE2 LYS X 23 11.320 -3.330 -7.943 1.00 0.00 H new ATOM 0 HE3 LYS X 23 10.616 -2.669 -6.481 1.00 0.00 H new ATOM 0 HZ1 LYS X 23 13.006 -2.394 -6.504 1.00 0.00 H new ATOM 0 HZ2 LYS X 23 12.554 -3.430 -5.237 1.00 0.00 H new ATOM 0 HZ3 LYS X 23 13.236 -4.070 -6.654 1.00 0.00 H new ATOM 419 N ALA X 24 7.134 -8.150 -3.948 1.00 0.00 N ATOM 420 CA ALA X 24 6.582 -9.490 -3.884 1.00 0.00 C ATOM 421 C ALA X 24 6.678 -10.156 -5.249 1.00 0.00 C ATOM 422 O ALA X 24 5.840 -9.845 -6.125 1.00 0.00 O ATOM 423 CB ALA X 24 5.137 -9.452 -3.403 1.00 0.00 C ATOM 424 OXT ALA X 24 7.601 -10.974 -5.450 1.00 0.00 O ATOM 0 H ALA X 24 6.568 -7.490 -4.480 1.00 0.00 H new ATOM 0 HA ALA X 24 7.160 -10.075 -3.168 1.00 0.00 H new ATOM 0 HB1 ALA X 24 4.740 -10.466 -3.362 1.00 0.00 H new ATOM 0 HB2 ALA X 24 5.096 -9.006 -2.409 1.00 0.00 H new ATOM 0 HB3 ALA X 24 4.539 -8.857 -4.093 1.00 0.00 H new TER 430 ALA X 24