USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 254 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 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 168:sc= -2.29 (180deg=-2.69) USER MOD Single : X 5 LYS NZ :NH3+ 159:sc= -0.0473 (180deg=-0.462) USER MOD Single : X 8 LYS NZ :NH3+ -135:sc= -0.343 (180deg=-1.32!) USER MOD Single : X 9 LYS NZ :NH3+ 160:sc= -0.16 (180deg=-1) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN : amide:sc= -11.7! C(o=-12!,f=-15!) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ -175:sc= 0.31 (180deg=0.252) USER MOD Single : X 17 LYS NZ :NH3+ 149:sc= -0.228 (180deg=-1.21!) USER MOD Single : X 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 47.824 14.459 10.065 1.00 0.00 N ATOM 2 CA ALA X 1 49.087 13.782 9.795 1.00 0.00 C ATOM 3 C ALA X 1 49.515 14.002 8.346 1.00 0.00 C ATOM 4 O ALA X 1 49.729 15.134 7.915 1.00 0.00 O ATOM 5 CB ALA X 1 48.943 12.291 10.059 1.00 0.00 C ATOM 0 H1 ALA X 1 47.549 14.298 11.055 1.00 0.00 H new ATOM 0 H2 ALA X 1 47.934 15.479 9.898 1.00 0.00 H new ATOM 0 H3 ALA X 1 47.087 14.083 9.435 1.00 0.00 H new ATOM 0 HA ALA X 1 49.848 14.198 10.455 1.00 0.00 H new ATOM 0 HB1 ALA X 1 49.890 11.792 9.855 1.00 0.00 H new ATOM 0 HB2 ALA X 1 48.666 12.131 11.101 1.00 0.00 H new ATOM 0 HB3 ALA X 1 48.170 11.880 9.410 1.00 0.00 H new ATOM 13 N TRP X 2 49.633 12.900 7.601 1.00 0.00 N ATOM 14 CA TRP X 2 50.030 12.938 6.197 1.00 0.00 C ATOM 15 C TRP X 2 49.208 11.932 5.427 1.00 0.00 C ATOM 16 O TRP X 2 49.770 11.023 4.854 1.00 0.00 O ATOM 17 CB TRP X 2 51.538 12.595 6.079 1.00 0.00 C ATOM 18 CG TRP X 2 52.310 13.696 5.401 1.00 0.00 C ATOM 19 CD1 TRP X 2 52.220 15.014 5.703 1.00 0.00 C ATOM 20 CD2 TRP X 2 53.288 13.589 4.327 1.00 0.00 C ATOM 21 NE1 TRP X 2 53.075 15.725 4.878 1.00 0.00 N ATOM 22 CE2 TRP X 2 53.759 14.896 4.013 1.00 0.00 C ATOM 23 CE3 TRP X 2 53.812 12.493 3.594 1.00 0.00 C ATOM 24 CZ2 TRP X 2 54.716 15.111 3.006 1.00 0.00 C ATOM 25 CZ3 TRP X 2 54.776 12.704 2.580 1.00 0.00 C ATOM 26 CH2 TRP X 2 55.227 14.012 2.287 1.00 0.00 C ATOM 0 H TRP X 2 49.456 11.960 7.956 1.00 0.00 H new ATOM 0 HA TRP X 2 49.860 13.934 5.787 1.00 0.00 H new ATOM 0 HB2 TRP X 2 51.950 12.421 7.073 1.00 0.00 H new ATOM 0 HB3 TRP X 2 51.657 11.668 5.518 1.00 0.00 H new ATOM 0 HD1 TRP X 2 51.584 15.441 6.464 1.00 0.00 H new ATOM 0 HE1 TRP X 2 53.186 16.739 4.906 1.00 0.00 H new ATOM 0 HE3 TRP X 2 53.473 11.491 3.811 1.00 0.00 H new ATOM 0 HZ2 TRP X 2 55.057 16.112 2.785 1.00 0.00 H new ATOM 0 HZ3 TRP X 2 55.169 11.863 2.028 1.00 0.00 H new ATOM 0 HH2 TRP X 2 55.963 14.169 1.512 1.00 0.00 H new ATOM 37 N LYS X 3 47.866 11.949 5.546 1.00 0.00 N ATOM 38 CA LYS X 3 47.134 10.819 4.962 1.00 0.00 C ATOM 39 C LYS X 3 47.640 9.648 5.807 1.00 0.00 C ATOM 40 O LYS X 3 47.312 8.516 5.635 1.00 0.00 O ATOM 41 CB LYS X 3 47.346 10.740 3.427 1.00 0.00 C ATOM 42 CG LYS X 3 46.339 11.668 2.732 1.00 0.00 C ATOM 43 CD LYS X 3 46.524 13.103 3.237 1.00 0.00 C ATOM 44 CE LYS X 3 45.709 14.061 2.367 1.00 0.00 C ATOM 45 NZ LYS X 3 46.288 14.105 0.995 1.00 0.00 N ATOM 0 H LYS X 3 47.307 12.670 6.002 1.00 0.00 H new ATOM 0 HA LYS X 3 46.046 10.871 5.006 1.00 0.00 H new ATOM 0 HB2 LYS X 3 48.365 11.033 3.173 1.00 0.00 H new ATOM 0 HB3 LYS X 3 47.213 9.715 3.081 1.00 0.00 H new ATOM 0 HG2 LYS X 3 46.482 11.631 1.652 1.00 0.00 H new ATOM 0 HG3 LYS X 3 45.322 11.331 2.931 1.00 0.00 H new ATOM 0 HD2 LYS X 3 46.204 13.178 4.276 1.00 0.00 H new ATOM 0 HD3 LYS X 3 47.579 13.377 3.208 1.00 0.00 H new ATOM 0 HE2 LYS X 3 44.670 13.735 2.324 1.00 0.00 H new ATOM 0 HE3 LYS X 3 45.712 15.059 2.806 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 45.627 14.589 0.354 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 47.190 14.621 1.015 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 46.452 13.136 0.656 1.00 0.00 H new ATOM 59 N GLU X 4 48.392 10.073 6.829 1.00 0.00 N ATOM 60 CA GLU X 4 48.988 9.284 7.859 1.00 0.00 C ATOM 61 C GLU X 4 50.359 8.933 7.558 1.00 0.00 C ATOM 62 O GLU X 4 50.678 7.757 7.403 1.00 0.00 O ATOM 63 CB GLU X 4 48.143 8.079 8.277 1.00 0.00 C ATOM 64 CG GLU X 4 48.677 7.505 9.592 1.00 0.00 C ATOM 65 CD GLU X 4 47.697 6.458 10.125 1.00 0.00 C ATOM 66 OE1 GLU X 4 46.865 6.816 10.943 1.00 0.00 O ATOM 67 OE2 GLU X 4 47.795 5.316 9.708 1.00 0.00 O ATOM 0 H GLU X 4 48.604 11.064 6.946 1.00 0.00 H new ATOM 0 HA GLU X 4 49.018 9.925 8.740 1.00 0.00 H new ATOM 0 HB2 GLU X 4 47.101 8.377 8.396 1.00 0.00 H new ATOM 0 HB3 GLU X 4 48.170 7.316 7.499 1.00 0.00 H new ATOM 0 HG2 GLU X 4 49.657 7.055 9.434 1.00 0.00 H new ATOM 0 HG3 GLU X 4 48.807 8.303 10.323 1.00 0.00 H new ATOM 74 N LYS X 5 51.181 9.987 7.277 1.00 0.00 N ATOM 75 CA LYS X 5 52.494 9.639 6.776 1.00 0.00 C ATOM 76 C LYS X 5 52.112 8.984 5.456 1.00 0.00 C ATOM 77 O LYS X 5 52.958 8.561 4.678 1.00 0.00 O ATOM 78 CB LYS X 5 53.260 8.656 7.701 1.00 0.00 C ATOM 79 CG LYS X 5 53.033 9.025 9.179 1.00 0.00 C ATOM 80 CD LYS X 5 54.133 8.400 10.045 1.00 0.00 C ATOM 81 CE LYS X 5 53.835 8.665 11.522 1.00 0.00 C ATOM 82 NZ LYS X 5 52.623 7.900 11.929 1.00 0.00 N ATOM 0 H LYS X 5 50.968 10.979 7.382 1.00 0.00 H new ATOM 0 HA LYS X 5 53.177 10.485 6.699 1.00 0.00 H new ATOM 0 HB2 LYS X 5 52.922 7.636 7.518 1.00 0.00 H new ATOM 0 HB3 LYS X 5 54.325 8.685 7.471 1.00 0.00 H new ATOM 0 HG2 LYS X 5 53.036 10.109 9.297 1.00 0.00 H new ATOM 0 HG3 LYS X 5 52.055 8.671 9.506 1.00 0.00 H new ATOM 0 HD2 LYS X 5 54.189 7.327 9.862 1.00 0.00 H new ATOM 0 HD3 LYS X 5 55.103 8.820 9.778 1.00 0.00 H new ATOM 0 HE2 LYS X 5 54.687 8.370 12.135 1.00 0.00 H new ATOM 0 HE3 LYS X 5 53.678 9.731 11.687 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 52.617 7.783 12.962 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 51.771 8.418 11.634 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 52.634 6.964 11.475 1.00 0.00 H new ATOM 96 N ILE X 6 50.731 8.958 5.286 1.00 0.00 N ATOM 97 CA ILE X 6 50.017 8.378 4.096 1.00 0.00 C ATOM 98 C ILE X 6 49.174 7.142 4.443 1.00 0.00 C ATOM 99 O ILE X 6 49.703 6.141 4.918 1.00 0.00 O ATOM 100 CB ILE X 6 50.947 8.009 2.890 1.00 0.00 C ATOM 101 CG1 ILE X 6 51.841 6.754 3.233 1.00 0.00 C ATOM 102 CG2 ILE X 6 51.793 9.258 2.445 1.00 0.00 C ATOM 103 CD1 ILE X 6 51.274 5.485 2.572 1.00 0.00 C ATOM 0 H ILE X 6 50.091 9.344 5.981 1.00 0.00 H new ATOM 0 HA ILE X 6 49.367 9.197 3.786 1.00 0.00 H new ATOM 0 HB ILE X 6 50.329 7.725 2.038 1.00 0.00 H new ATOM 0 HG12 ILE X 6 52.862 6.924 2.890 1.00 0.00 H new ATOM 0 HG13 ILE X 6 51.886 6.618 4.314 1.00 0.00 H new ATOM 0 HG21 ILE X 6 52.433 8.984 1.607 1.00 0.00 H new ATOM 0 HG22 ILE X 6 51.123 10.062 2.142 1.00 0.00 H new ATOM 0 HG23 ILE X 6 52.410 9.595 3.278 1.00 0.00 H new ATOM 0 HD11 ILE X 6 51.905 4.632 2.821 1.00 0.00 H new ATOM 0 HD12 ILE X 6 50.262 5.306 2.936 1.00 0.00 H new ATOM 0 HD13 ILE X 6 51.253 5.617 1.490 1.00 0.00 H new ATOM 115 N ARG X 7 47.839 7.246 4.178 1.00 0.00 N ATOM 116 CA ARG X 7 46.862 6.157 4.413 1.00 0.00 C ATOM 117 C ARG X 7 45.873 6.489 5.468 1.00 0.00 C ATOM 118 O ARG X 7 45.818 5.892 6.543 1.00 0.00 O ATOM 119 CB ARG X 7 47.489 4.807 4.702 1.00 0.00 C ATOM 120 CG ARG X 7 46.431 3.695 4.630 1.00 0.00 C ATOM 121 CD ARG X 7 47.113 2.338 4.814 1.00 0.00 C ATOM 122 NE ARG X 7 46.077 1.282 5.003 1.00 0.00 N ATOM 123 CZ ARG X 7 46.435 0.033 5.121 1.00 0.00 C ATOM 124 NH1 ARG X 7 47.217 -0.509 4.228 1.00 0.00 N ATOM 125 NH2 ARG X 7 46.011 -0.675 6.131 1.00 0.00 N ATOM 0 H ARG X 7 47.417 8.092 3.795 1.00 0.00 H new ATOM 0 HA ARG X 7 46.341 6.069 3.460 1.00 0.00 H new ATOM 0 HB2 ARG X 7 48.284 4.608 3.984 1.00 0.00 H new ATOM 0 HB3 ARG X 7 47.948 4.817 5.691 1.00 0.00 H new ATOM 0 HG2 ARG X 7 45.677 3.844 5.403 1.00 0.00 H new ATOM 0 HG3 ARG X 7 45.915 3.729 3.670 1.00 0.00 H new ATOM 0 HD2 ARG X 7 47.728 2.107 3.944 1.00 0.00 H new ATOM 0 HD3 ARG X 7 47.779 2.368 5.676 1.00 0.00 H new ATOM 0 HE ARG X 7 45.090 1.536 5.040 1.00 0.00 H new ATOM 0 HH11 ARG X 7 47.549 0.044 3.438 1.00 0.00 H new ATOM 0 HH12 ARG X 7 47.497 -1.486 4.320 1.00 0.00 H new ATOM 0 HH21 ARG X 7 45.399 -0.252 6.829 1.00 0.00 H new ATOM 0 HH22 ARG X 7 46.291 -1.651 6.223 1.00 0.00 H new ATOM 139 N LYS X 8 45.029 7.409 5.085 1.00 0.00 N ATOM 140 CA LYS X 8 43.939 7.808 5.902 1.00 0.00 C ATOM 141 C LYS X 8 42.939 8.443 5.028 1.00 0.00 C ATOM 142 O LYS X 8 41.754 8.486 5.360 1.00 0.00 O ATOM 143 CB LYS X 8 44.356 8.684 7.093 1.00 0.00 C ATOM 144 CG LYS X 8 43.116 9.327 7.740 1.00 0.00 C ATOM 145 CD LYS X 8 43.482 9.962 9.103 1.00 0.00 C ATOM 146 CE LYS X 8 43.392 8.918 10.226 1.00 0.00 C ATOM 147 NZ LYS X 8 42.010 8.360 10.280 1.00 0.00 N ATOM 0 H LYS X 8 45.087 7.899 4.192 1.00 0.00 H new ATOM 0 HA LYS X 8 43.501 6.932 6.381 1.00 0.00 H new ATOM 0 HB2 LYS X 8 44.888 8.081 7.829 1.00 0.00 H new ATOM 0 HB3 LYS X 8 45.045 9.460 6.759 1.00 0.00 H new ATOM 0 HG2 LYS X 8 42.706 10.088 7.076 1.00 0.00 H new ATOM 0 HG3 LYS X 8 42.340 8.574 7.880 1.00 0.00 H new ATOM 0 HD2 LYS X 8 44.491 10.372 9.060 1.00 0.00 H new ATOM 0 HD3 LYS X 8 42.809 10.793 9.316 1.00 0.00 H new ATOM 0 HE2 LYS X 8 44.112 8.118 10.051 1.00 0.00 H new ATOM 0 HE3 LYS X 8 43.649 9.374 11.182 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 41.690 8.319 11.269 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 41.368 8.969 9.734 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 42.006 7.402 9.875 1.00 0.00 H new ATOM 161 N LYS X 9 43.359 8.781 3.815 1.00 0.00 N ATOM 162 CA LYS X 9 42.344 9.208 2.883 1.00 0.00 C ATOM 163 C LYS X 9 41.526 7.956 2.689 1.00 0.00 C ATOM 164 O LYS X 9 40.409 8.030 2.182 1.00 0.00 O ATOM 165 CB LYS X 9 42.876 9.640 1.504 1.00 0.00 C ATOM 166 CG LYS X 9 41.858 10.566 0.794 1.00 0.00 C ATOM 167 CD LYS X 9 42.048 12.021 1.247 1.00 0.00 C ATOM 168 CE LYS X 9 41.039 12.914 0.524 1.00 0.00 C ATOM 169 NZ LYS X 9 39.663 12.379 0.732 1.00 0.00 N ATOM 0 H LYS X 9 44.321 8.769 3.478 1.00 0.00 H new ATOM 0 HA LYS X 9 41.821 10.081 3.273 1.00 0.00 H new ATOM 0 HB2 LYS X 9 43.828 10.159 1.621 1.00 0.00 H new ATOM 0 HB3 LYS X 9 43.066 8.760 0.889 1.00 0.00 H new ATOM 0 HG2 LYS X 9 41.985 10.496 -0.286 1.00 0.00 H new ATOM 0 HG3 LYS X 9 40.842 10.239 1.017 1.00 0.00 H new ATOM 0 HD2 LYS X 9 41.911 12.098 2.326 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.064 12.351 1.030 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.105 13.935 0.901 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.269 12.952 -0.541 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 38.967 13.130 0.549 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 39.497 11.586 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 39.564 12.047 1.713 1.00 0.00 H new ATOM 183 N LEU X 10 42.190 6.792 3.080 1.00 0.00 N ATOM 184 CA LEU X 10 41.647 5.426 2.947 1.00 0.00 C ATOM 185 C LEU X 10 42.644 4.634 2.141 1.00 0.00 C ATOM 186 O LEU X 10 43.212 3.614 2.534 1.00 0.00 O ATOM 187 CB LEU X 10 40.420 5.479 2.077 1.00 0.00 C ATOM 188 CG LEU X 10 39.856 4.076 1.752 1.00 0.00 C ATOM 189 CD1 LEU X 10 39.598 3.292 3.052 1.00 0.00 C ATOM 190 CD2 LEU X 10 38.536 4.240 0.986 1.00 0.00 C ATOM 0 H LEU X 10 43.121 6.810 3.495 1.00 0.00 H new ATOM 0 HA LEU X 10 41.441 5.007 3.932 1.00 0.00 H new ATOM 0 HB2 LEU X 10 39.651 6.068 2.577 1.00 0.00 H new ATOM 0 HB3 LEU X 10 40.661 5.993 1.147 1.00 0.00 H new ATOM 0 HG LEU X 10 40.578 3.526 1.147 1.00 0.00 H new ATOM 0 HD11 LEU X 10 39.201 2.306 2.810 1.00 0.00 H new ATOM 0 HD12 LEU X 10 40.533 3.182 3.602 1.00 0.00 H new ATOM 0 HD13 LEU X 10 38.877 3.832 3.666 1.00 0.00 H new ATOM 0 HD21 LEU X 10 38.127 3.257 0.751 1.00 0.00 H new ATOM 0 HD22 LEU X 10 37.824 4.791 1.601 1.00 0.00 H new ATOM 0 HD23 LEU X 10 38.717 4.788 0.062 1.00 0.00 H new ATOM 202 N LYS X 11 42.802 5.224 0.975 1.00 0.00 N ATOM 203 CA LYS X 11 43.653 4.822 -0.078 1.00 0.00 C ATOM 204 C LYS X 11 44.779 5.659 -0.013 1.00 0.00 C ATOM 205 O LYS X 11 45.771 5.583 -0.718 1.00 0.00 O ATOM 206 CB LYS X 11 42.884 5.017 -1.354 1.00 0.00 C ATOM 207 CG LYS X 11 41.589 4.178 -1.358 1.00 0.00 C ATOM 208 CD LYS X 11 41.132 3.928 -2.802 1.00 0.00 C ATOM 209 CE LYS X 11 39.854 3.086 -2.795 1.00 0.00 C ATOM 210 NZ LYS X 11 39.414 2.842 -4.199 1.00 0.00 N ATOM 0 H LYS X 11 42.283 6.070 0.739 1.00 0.00 H new ATOM 0 HA LYS X 11 43.975 3.782 -0.019 1.00 0.00 H new ATOM 0 HB2 LYS X 11 42.638 6.072 -1.476 1.00 0.00 H new ATOM 0 HB3 LYS X 11 43.506 4.735 -2.203 1.00 0.00 H new ATOM 0 HG2 LYS X 11 41.760 3.228 -0.852 1.00 0.00 H new ATOM 0 HG3 LYS X 11 40.807 4.698 -0.805 1.00 0.00 H new ATOM 0 HD2 LYS X 11 40.952 4.877 -3.307 1.00 0.00 H new ATOM 0 HD3 LYS X 11 41.916 3.414 -3.359 1.00 0.00 H new ATOM 0 HE2 LYS X 11 40.033 2.138 -2.288 1.00 0.00 H new ATOM 0 HE3 LYS X 11 39.069 3.601 -2.241 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 38.546 2.270 -4.196 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 39.228 3.752 -4.668 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 40.161 2.334 -4.714 1.00 0.00 H new ATOM 224 N ASN X 12 44.514 6.519 0.818 1.00 0.00 N ATOM 225 CA ASN X 12 45.423 7.644 1.018 1.00 0.00 C ATOM 226 C ASN X 12 45.307 8.351 -0.321 1.00 0.00 C ATOM 227 O ASN X 12 46.208 9.026 -0.791 1.00 0.00 O ATOM 228 CB ASN X 12 46.934 7.245 1.258 1.00 0.00 C ATOM 229 CG ASN X 12 47.259 5.723 1.297 1.00 0.00 C ATOM 230 OD1 ASN X 12 46.433 4.894 1.624 1.00 0.00 O ATOM 231 ND2 ASN X 12 48.466 5.327 1.005 1.00 0.00 N ATOM 0 H ASN X 12 43.682 6.522 1.408 1.00 0.00 H new ATOM 0 HA ASN X 12 45.160 8.216 1.908 1.00 0.00 H new ATOM 0 HB2 ASN X 12 47.535 7.701 0.471 1.00 0.00 H new ATOM 0 HB3 ASN X 12 47.256 7.686 2.201 1.00 0.00 H new ATOM 0 HD21 ASN X 12 48.703 4.336 1.053 1.00 0.00 H new ATOM 0 HD22 ASN X 12 49.173 6.008 0.728 1.00 0.00 H new ATOM 238 N GLU X 13 44.196 8.018 -0.978 1.00 0.00 N ATOM 239 CA GLU X 13 43.971 8.425 -2.321 1.00 0.00 C ATOM 240 C GLU X 13 44.961 7.577 -3.095 1.00 0.00 C ATOM 241 O GLU X 13 45.634 8.080 -3.990 1.00 0.00 O ATOM 242 CB GLU X 13 44.284 9.920 -2.506 1.00 0.00 C ATOM 243 CG GLU X 13 43.462 10.504 -3.666 1.00 0.00 C ATOM 244 CD GLU X 13 43.944 9.906 -4.990 1.00 0.00 C ATOM 245 OE1 GLU X 13 44.567 10.626 -5.751 1.00 0.00 O ATOM 246 OE2 GLU X 13 43.681 8.737 -5.218 1.00 0.00 O ATOM 0 H GLU X 13 43.443 7.460 -0.576 1.00 0.00 H new ATOM 0 HA GLU X 13 42.937 8.297 -2.641 1.00 0.00 H new ATOM 0 HB2 GLU X 13 44.061 10.461 -1.586 1.00 0.00 H new ATOM 0 HB3 GLU X 13 45.348 10.053 -2.704 1.00 0.00 H new ATOM 0 HG2 GLU X 13 42.404 10.286 -3.521 1.00 0.00 H new ATOM 0 HG3 GLU X 13 43.564 11.589 -3.687 1.00 0.00 H new ATOM 253 N ILE X 14 45.127 6.296 -2.666 1.00 0.00 N ATOM 254 CA ILE X 14 46.133 5.445 -3.272 1.00 0.00 C ATOM 255 C ILE X 14 47.507 5.849 -2.691 1.00 0.00 C ATOM 256 O ILE X 14 48.423 5.028 -2.660 1.00 0.00 O ATOM 257 CB ILE X 14 46.154 5.491 -4.830 1.00 0.00 C ATOM 258 CG1 ILE X 14 44.711 5.362 -5.373 1.00 0.00 C ATOM 259 CG2 ILE X 14 47.000 4.320 -5.359 1.00 0.00 C ATOM 260 CD1 ILE X 14 44.725 5.158 -6.895 1.00 0.00 C ATOM 0 H ILE X 14 44.583 5.859 -1.922 1.00 0.00 H new ATOM 0 HA ILE X 14 45.887 4.411 -3.030 1.00 0.00 H new ATOM 0 HB ILE X 14 46.583 6.437 -5.160 1.00 0.00 H new ATOM 0 HG12 ILE X 14 44.209 4.522 -4.892 1.00 0.00 H new ATOM 0 HG13 ILE X 14 44.142 6.258 -5.126 1.00 0.00 H new ATOM 0 HG21 ILE X 14 47.018 4.347 -6.449 1.00 0.00 H new ATOM 0 HG22 ILE X 14 48.017 4.404 -4.977 1.00 0.00 H new ATOM 0 HG23 ILE X 14 46.565 3.377 -5.027 1.00 0.00 H new ATOM 0 HD11 ILE X 14 43.702 5.069 -7.260 1.00 0.00 H new ATOM 0 HD12 ILE X 14 45.207 6.011 -7.372 1.00 0.00 H new ATOM 0 HD13 ILE X 14 45.276 4.249 -7.135 1.00 0.00 H new ATOM 272 N LYS X 15 47.661 7.111 -2.187 1.00 0.00 N ATOM 273 CA LYS X 15 48.974 7.502 -1.594 1.00 0.00 C ATOM 274 C LYS X 15 49.030 8.929 -1.097 1.00 0.00 C ATOM 275 O LYS X 15 49.807 9.253 -0.204 1.00 0.00 O ATOM 276 CB LYS X 15 50.080 7.376 -2.643 1.00 0.00 C ATOM 277 CG LYS X 15 51.255 6.527 -2.135 1.00 0.00 C ATOM 278 CD LYS X 15 52.264 6.325 -3.266 1.00 0.00 C ATOM 279 CE LYS X 15 53.414 5.444 -2.777 1.00 0.00 C ATOM 280 NZ LYS X 15 54.369 5.207 -3.897 1.00 0.00 N ATOM 0 H LYS X 15 46.941 7.833 -2.178 1.00 0.00 H new ATOM 0 HA LYS X 15 49.108 6.829 -0.747 1.00 0.00 H new ATOM 0 HB2 LYS X 15 49.672 6.927 -3.549 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.439 8.369 -2.913 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.735 7.020 -1.289 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.893 5.562 -1.779 1.00 0.00 H new ATOM 0 HD2 LYS X 15 51.776 5.861 -4.123 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.648 7.289 -3.601 1.00 0.00 H new ATOM 0 HE2 LYS X 15 53.926 5.925 -1.944 1.00 0.00 H new ATOM 0 HE3 LYS X 15 53.027 4.494 -2.408 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 55.152 4.608 -3.565 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 53.876 4.731 -4.679 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 54.747 6.117 -4.229 1.00 0.00 H new ATOM 294 N LYS X 16 48.237 9.753 -1.681 1.00 0.00 N ATOM 295 CA LYS X 16 48.210 11.143 -1.319 1.00 0.00 C ATOM 296 C LYS X 16 47.185 11.806 -2.082 1.00 0.00 C ATOM 297 O LYS X 16 46.098 12.218 -1.678 1.00 0.00 O ATOM 298 CB LYS X 16 49.620 11.799 -1.470 1.00 0.00 C ATOM 299 CG LYS X 16 50.163 12.271 -0.100 1.00 0.00 C ATOM 300 CD LYS X 16 49.248 13.367 0.493 1.00 0.00 C ATOM 301 CE LYS X 16 50.042 14.245 1.468 1.00 0.00 C ATOM 302 NZ LYS X 16 50.739 13.380 2.461 1.00 0.00 N ATOM 0 H LYS X 16 47.586 9.494 -2.423 1.00 0.00 H new ATOM 0 HA LYS X 16 47.959 11.248 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS X 16 50.313 11.083 -1.912 1.00 0.00 H new ATOM 0 HB3 LYS X 16 49.559 12.647 -2.152 1.00 0.00 H new ATOM 0 HG2 LYS X 16 50.221 11.426 0.586 1.00 0.00 H new ATOM 0 HG3 LYS X 16 51.176 12.657 -0.216 1.00 0.00 H new ATOM 0 HD2 LYS X 16 48.836 13.980 -0.308 1.00 0.00 H new ATOM 0 HD3 LYS X 16 48.405 12.908 1.009 1.00 0.00 H new ATOM 0 HE2 LYS X 16 50.768 14.848 0.922 1.00 0.00 H new ATOM 0 HE3 LYS X 16 49.372 14.937 1.979 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 51.208 13.976 3.172 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 50.046 12.762 2.930 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 51.450 12.797 1.975 1.00 0.00 H new ATOM 316 N LYS X 17 47.589 11.710 -3.173 1.00 0.00 N ATOM 317 CA LYS X 17 46.891 12.081 -4.369 1.00 0.00 C ATOM 318 C LYS X 17 47.372 11.068 -5.321 1.00 0.00 C ATOM 319 O LYS X 17 47.203 11.165 -6.531 1.00 0.00 O ATOM 320 CB LYS X 17 47.274 13.464 -4.856 1.00 0.00 C ATOM 321 CG LYS X 17 46.898 14.540 -3.818 1.00 0.00 C ATOM 322 CD LYS X 17 45.367 14.640 -3.679 1.00 0.00 C ATOM 323 CE LYS X 17 44.991 15.978 -3.030 1.00 0.00 C ATOM 324 NZ LYS X 17 45.458 17.099 -3.892 1.00 0.00 N ATOM 0 H LYS X 17 48.517 11.335 -3.368 1.00 0.00 H new ATOM 0 HA LYS X 17 45.810 12.116 -4.233 1.00 0.00 H new ATOM 0 HB2 LYS X 17 48.346 13.501 -5.051 1.00 0.00 H new ATOM 0 HB3 LYS X 17 46.771 13.673 -5.800 1.00 0.00 H new ATOM 0 HG2 LYS X 17 47.342 14.295 -2.853 1.00 0.00 H new ATOM 0 HG3 LYS X 17 47.306 15.504 -4.120 1.00 0.00 H new ATOM 0 HD2 LYS X 17 44.897 14.556 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS X 17 44.993 13.814 -3.074 1.00 0.00 H new ATOM 0 HE2 LYS X 17 43.911 16.037 -2.893 1.00 0.00 H new ATOM 0 HE3 LYS X 17 45.443 16.054 -2.041 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 44.813 17.909 -3.788 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 46.417 17.381 -3.605 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 45.470 16.791 -4.885 1.00 0.00 H new ATOM 338 N GLY X 18 48.065 10.103 -4.715 1.00 0.00 N ATOM 339 CA GLY X 18 48.704 9.055 -5.480 1.00 0.00 C ATOM 340 C GLY X 18 50.135 9.013 -5.107 1.00 0.00 C ATOM 341 O GLY X 18 50.834 8.025 -5.327 1.00 0.00 O ATOM 0 H GLY X 18 48.192 10.033 -3.705 1.00 0.00 H new ATOM 0 HA2 GLY X 18 48.231 8.094 -5.277 1.00 0.00 H new ATOM 0 HA3 GLY X 18 48.596 9.245 -6.548 1.00 0.00 H new ATOM 345 N ARG X 19 50.541 10.142 -4.536 1.00 0.00 N ATOM 346 CA ARG X 19 51.899 10.394 -4.093 1.00 0.00 C ATOM 347 C ARG X 19 52.024 11.865 -3.846 1.00 0.00 C ATOM 348 O ARG X 19 53.033 12.350 -3.336 1.00 0.00 O ATOM 349 CB ARG X 19 52.885 10.133 -5.261 1.00 0.00 C ATOM 350 CG ARG X 19 54.320 9.976 -4.723 1.00 0.00 C ATOM 351 CD ARG X 19 55.243 9.377 -5.816 1.00 0.00 C ATOM 352 NE ARG X 19 54.646 9.583 -7.168 1.00 0.00 N ATOM 353 CZ ARG X 19 55.327 9.266 -8.237 1.00 0.00 C ATOM 354 NH1 ARG X 19 55.918 8.106 -8.312 1.00 0.00 N ATOM 355 NH2 ARG X 19 55.414 10.109 -9.228 1.00 0.00 N ATOM 0 H ARG X 19 49.913 10.927 -4.366 1.00 0.00 H new ATOM 0 HA ARG X 19 52.110 9.771 -3.224 1.00 0.00 H new ATOM 0 HB2 ARG X 19 52.591 9.233 -5.800 1.00 0.00 H new ATOM 0 HB3 ARG X 19 52.844 10.958 -5.972 1.00 0.00 H new ATOM 0 HG2 ARG X 19 54.704 10.945 -4.404 1.00 0.00 H new ATOM 0 HG3 ARG X 19 54.318 9.330 -3.845 1.00 0.00 H new ATOM 0 HD2 ARG X 19 56.225 9.847 -5.769 1.00 0.00 H new ATOM 0 HD3 ARG X 19 55.390 8.312 -5.634 1.00 0.00 H new ATOM 0 HE ARG X 19 53.707 9.971 -7.258 1.00 0.00 H new ATOM 0 HH11 ARG X 19 55.848 7.447 -7.537 1.00 0.00 H new ATOM 0 HH12 ARG X 19 56.450 7.858 -9.146 1.00 0.00 H new ATOM 0 HH21 ARG X 19 54.950 11.016 -9.168 1.00 0.00 H new ATOM 0 HH22 ARG X 19 55.946 9.862 -10.063 1.00 0.00 H new ATOM 369 N LYS X 20 51.082 12.552 -4.489 1.00 0.00 N ATOM 370 CA LYS X 20 51.136 13.976 -4.653 1.00 0.00 C ATOM 371 C LYS X 20 52.527 14.288 -5.002 1.00 0.00 C ATOM 372 O LYS X 20 53.348 14.939 -4.357 1.00 0.00 O ATOM 373 CB LYS X 20 50.587 14.860 -3.662 1.00 0.00 C ATOM 374 CG LYS X 20 51.390 14.929 -2.324 1.00 0.00 C ATOM 375 CD LYS X 20 51.807 16.374 -2.005 1.00 0.00 C ATOM 376 CE LYS X 20 50.577 17.195 -1.607 1.00 0.00 C ATOM 377 NZ LYS X 20 50.989 18.601 -1.329 1.00 0.00 N ATOM 0 H LYS X 20 50.259 12.119 -4.909 1.00 0.00 H new ATOM 0 HA LYS X 20 50.409 14.203 -5.433 1.00 0.00 H new ATOM 0 HB2 LYS X 20 50.527 15.863 -4.085 1.00 0.00 H new ATOM 0 HB3 LYS X 20 49.567 14.545 -3.441 1.00 0.00 H new ATOM 0 HG2 LYS X 20 50.782 14.534 -1.510 1.00 0.00 H new ATOM 0 HG3 LYS X 20 52.276 14.298 -2.395 1.00 0.00 H new ATOM 0 HD2 LYS X 20 52.537 16.381 -1.196 1.00 0.00 H new ATOM 0 HD3 LYS X 20 52.289 16.823 -2.873 1.00 0.00 H new ATOM 0 HE2 LYS X 20 49.837 17.173 -2.407 1.00 0.00 H new ATOM 0 HE3 LYS X 20 50.106 16.761 -0.725 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 50.155 19.160 -1.059 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 51.681 18.613 -0.552 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 51.419 19.012 -2.182 1.00 0.00 H new ATOM 391 N ALA X 21 52.645 13.717 -6.082 1.00 0.00 N ATOM 392 CA ALA X 21 53.724 13.625 -6.923 1.00 0.00 C ATOM 393 C ALA X 21 53.047 12.884 -7.981 1.00 0.00 C ATOM 394 O ALA X 21 53.565 12.550 -9.043 1.00 0.00 O ATOM 395 CB ALA X 21 54.958 12.956 -6.321 1.00 0.00 C ATOM 0 H ALA X 21 51.849 13.212 -6.472 1.00 0.00 H new ATOM 0 HA ALA X 21 54.196 14.561 -7.223 1.00 0.00 H new ATOM 0 HB1 ALA X 21 55.756 12.931 -7.063 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.290 13.521 -5.450 1.00 0.00 H new ATOM 0 HB3 ALA X 21 54.710 11.938 -6.020 1.00 0.00 H new ATOM 401 N VAL X 22 51.745 12.798 -7.650 1.00 0.00 N ATOM 402 CA VAL X 22 50.772 12.313 -8.549 1.00 0.00 C ATOM 403 C VAL X 22 49.836 13.482 -8.626 1.00 0.00 C ATOM 404 O VAL X 22 48.876 13.505 -9.395 1.00 0.00 O ATOM 405 CB VAL X 22 50.071 11.026 -8.098 1.00 0.00 C ATOM 406 CG1 VAL X 22 48.815 10.789 -8.960 1.00 0.00 C ATOM 407 CG2 VAL X 22 51.034 9.835 -8.274 1.00 0.00 C ATOM 0 H VAL X 22 51.373 13.072 -6.741 1.00 0.00 H new ATOM 0 HA VAL X 22 51.197 12.005 -9.504 1.00 0.00 H new ATOM 0 HB VAL X 22 49.782 11.120 -7.051 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.319 9.874 -8.637 1.00 0.00 H new ATOM 0 HG12 VAL X 22 48.132 11.631 -8.847 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.104 10.695 -10.007 1.00 0.00 H new ATOM 0 HG21 VAL X 22 50.540 8.917 -7.955 1.00 0.00 H new ATOM 0 HG22 VAL X 22 51.318 9.748 -9.323 1.00 0.00 H new ATOM 0 HG23 VAL X 22 51.926 9.996 -7.669 1.00 0.00 H new ATOM 417 N ILE X 23 50.252 14.557 -7.901 1.00 0.00 N ATOM 418 CA ILE X 23 49.547 15.820 -7.996 1.00 0.00 C ATOM 419 C ILE X 23 50.570 16.845 -7.914 1.00 0.00 C ATOM 420 O ILE X 23 50.618 17.770 -8.729 1.00 0.00 O ATOM 421 CB ILE X 23 48.354 16.050 -7.007 1.00 0.00 C ATOM 422 CG1 ILE X 23 47.009 15.718 -7.699 1.00 0.00 C ATOM 423 CG2 ILE X 23 48.311 17.501 -6.478 1.00 0.00 C ATOM 424 CD1 ILE X 23 46.568 16.850 -8.647 1.00 0.00 C ATOM 0 H ILE X 23 51.052 14.555 -7.268 1.00 0.00 H new ATOM 0 HA ILE X 23 49.007 15.842 -8.942 1.00 0.00 H new ATOM 0 HB ILE X 23 48.509 15.384 -6.159 1.00 0.00 H new ATOM 0 HG12 ILE X 23 47.107 14.789 -8.261 1.00 0.00 H new ATOM 0 HG13 ILE X 23 46.240 15.554 -6.944 1.00 0.00 H new ATOM 0 HG21 ILE X 23 47.468 17.615 -5.796 1.00 0.00 H new ATOM 0 HG22 ILE X 23 49.238 17.723 -5.950 1.00 0.00 H new ATOM 0 HG23 ILE X 23 48.196 18.190 -7.315 1.00 0.00 H new ATOM 0 HD11 ILE X 23 45.621 16.584 -9.116 1.00 0.00 H new ATOM 0 HD12 ILE X 23 46.446 17.773 -8.080 1.00 0.00 H new ATOM 0 HD13 ILE X 23 47.325 16.995 -9.417 1.00 0.00 H new ATOM 436 N ALA X 24 51.543 16.538 -7.105 1.00 0.00 N ATOM 437 CA ALA X 24 52.713 17.322 -7.177 1.00 0.00 C ATOM 438 C ALA X 24 53.326 16.756 -8.435 1.00 0.00 C ATOM 439 O ALA X 24 54.276 17.294 -9.006 1.00 0.00 O ATOM 440 CB ALA X 24 53.608 17.228 -5.940 1.00 0.00 C ATOM 0 H ALA X 24 51.542 15.782 -6.420 1.00 0.00 H new ATOM 0 HA ALA X 24 52.538 18.397 -7.206 1.00 0.00 H new ATOM 0 HB1 ALA X 24 54.485 17.860 -6.077 1.00 0.00 H new ATOM 0 HB2 ALA X 24 53.053 17.562 -5.063 1.00 0.00 H new ATOM 0 HB3 ALA X 24 53.924 16.195 -5.797 1.00 0.00 H new ATOM 446 N TRP X 25 52.675 15.633 -8.895 1.00 0.00 N ATOM 447 CA TRP X 25 53.105 15.002 -10.141 1.00 0.00 C ATOM 448 C TRP X 25 54.595 14.666 -10.102 1.00 0.00 C ATOM 449 O TRP X 25 55.259 15.107 -9.180 1.00 0.00 O ATOM 450 CB TRP X 25 52.840 15.952 -11.311 1.00 0.00 C ATOM 451 CG TRP X 25 53.103 15.242 -12.602 1.00 0.00 C ATOM 452 CD1 TRP X 25 52.448 14.134 -13.025 1.00 0.00 C ATOM 453 CD2 TRP X 25 54.073 15.567 -13.638 1.00 0.00 C ATOM 454 NE1 TRP X 25 52.954 13.756 -14.257 1.00 0.00 N ATOM 455 CE2 TRP X 25 53.957 14.605 -14.681 1.00 0.00 C ATOM 456 CE3 TRP X 25 55.039 16.597 -13.779 1.00 0.00 C ATOM 457 CZ2 TRP X 25 54.771 14.659 -15.826 1.00 0.00 C ATOM 458 CZ3 TRP X 25 55.860 16.656 -14.930 1.00 0.00 C ATOM 459 CH2 TRP X 25 55.726 15.688 -15.951 1.00 0.00 C ATOM 460 OXT TRP X 25 55.037 13.931 -10.970 1.00 0.00 O ATOM 0 H TRP X 25 51.888 15.182 -8.428 1.00 0.00 H new ATOM 0 HA TRP X 25 52.541 14.078 -10.267 1.00 0.00 H new ATOM 0 HB2 TRP X 25 51.809 16.304 -11.281 1.00 0.00 H new ATOM 0 HB3 TRP X 25 53.479 16.831 -11.231 1.00 0.00 H new ATOM 0 HD1 TRP X 25 51.659 13.628 -12.488 1.00 0.00 H new ATOM 0 HE1 TRP X 25 52.626 12.949 -14.787 1.00 0.00 H new ATOM 0 HE3 TRP X 25 55.148 17.340 -13.003 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 54.665 13.917 -16.604 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 56.592 17.444 -15.029 1.00 0.00 H new ATOM 0 HH2 TRP X 25 56.356 15.737 -16.827 1.00 0.00 H new TER 471 TRP X 25