USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=7 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+ -119:sc= 0.129 (180deg=0) USER MOD Single : X 3 LYS NZ :NH3+ 160:sc= -0.0699 (180deg=-0.583) USER MOD Single : X 5 LYS NZ :NH3+ 151:sc= -0.214 (180deg=-1.09) USER MOD Single : X 8 LYS NZ :NH3+ 161:sc= -0.127 (180deg=-0.894) USER MOD Single : X 9 LYS NZ :NH3+ 158:sc= -0.0514 (180deg=-0.507) USER MOD Single : X 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 12 ASN :FLIP amide:sc= -1.76 F(o=-4.2!,f=-1.8) USER MOD Single : X 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : X 20 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.153) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA X 1 47.929 2.255 14.122 1.00 0.00 N ATOM 2 CA ALA X 1 47.104 3.036 13.206 1.00 0.00 C ATOM 3 C ALA X 1 47.969 3.991 12.390 1.00 0.00 C ATOM 4 O ALA X 1 49.187 4.040 12.561 1.00 0.00 O ATOM 5 CB ALA X 1 46.063 3.820 13.991 1.00 0.00 C ATOM 0 H1 ALA X 1 47.835 1.244 13.898 1.00 0.00 H new ATOM 0 H2 ALA X 1 48.924 2.540 14.022 1.00 0.00 H new ATOM 0 H3 ALA X 1 47.617 2.423 15.100 1.00 0.00 H new ATOM 0 HA ALA X 1 46.600 2.354 12.521 1.00 0.00 H new ATOM 0 HB1 ALA X 1 45.450 4.401 13.302 1.00 0.00 H new ATOM 0 HB2 ALA X 1 45.429 3.129 14.546 1.00 0.00 H new ATOM 0 HB3 ALA X 1 46.563 4.493 14.688 1.00 0.00 H new ATOM 13 N GLY X 2 47.331 4.747 11.502 1.00 0.00 N ATOM 14 CA GLY X 2 48.051 5.693 10.669 1.00 0.00 C ATOM 15 C GLY X 2 48.955 4.994 9.673 1.00 0.00 C ATOM 16 O GLY X 2 49.800 5.626 9.038 1.00 0.00 O ATOM 0 H GLY X 2 46.324 4.721 11.344 1.00 0.00 H new ATOM 0 HA2 GLY X 2 47.339 6.321 10.134 1.00 0.00 H new ATOM 0 HA3 GLY X 2 48.647 6.352 11.300 1.00 0.00 H new ATOM 20 N LYS X 3 48.780 3.680 9.539 1.00 0.00 N ATOM 21 CA LYS X 3 49.594 2.891 8.614 1.00 0.00 C ATOM 22 C LYS X 3 48.995 2.926 7.205 1.00 0.00 C ATOM 23 O LYS X 3 49.714 3.104 6.222 1.00 0.00 O ATOM 24 CB LYS X 3 49.682 1.440 9.116 1.00 0.00 C ATOM 25 CG LYS X 3 50.888 0.734 8.483 1.00 0.00 C ATOM 26 CD LYS X 3 50.961 -0.708 8.989 1.00 0.00 C ATOM 27 CE LYS X 3 52.188 -1.398 8.390 1.00 0.00 C ATOM 28 NZ LYS X 3 53.425 -0.725 8.879 1.00 0.00 N ATOM 0 H LYS X 3 48.086 3.141 10.056 1.00 0.00 H new ATOM 0 HA LYS X 3 50.595 3.320 8.571 1.00 0.00 H new ATOM 0 HB2 LYS X 3 49.773 1.428 10.202 1.00 0.00 H new ATOM 0 HB3 LYS X 3 48.766 0.905 8.867 1.00 0.00 H new ATOM 0 HG2 LYS X 3 50.800 0.745 7.397 1.00 0.00 H new ATOM 0 HG3 LYS X 3 51.806 1.265 8.734 1.00 0.00 H new ATOM 0 HD2 LYS X 3 51.019 -0.720 10.077 1.00 0.00 H new ATOM 0 HD3 LYS X 3 50.056 -1.248 8.712 1.00 0.00 H new ATOM 0 HE2 LYS X 3 52.199 -2.451 8.670 1.00 0.00 H new ATOM 0 HE3 LYS X 3 52.146 -1.358 7.302 1.00 0.00 H new ATOM 0 HZ1 LYS X 3 54.237 -1.365 8.765 1.00 0.00 H new ATOM 0 HZ2 LYS X 3 53.589 0.143 8.329 1.00 0.00 H new ATOM 0 HZ3 LYS X 3 53.314 -0.482 9.884 1.00 0.00 H new ATOM 42 N GLU X 4 47.672 2.759 7.120 1.00 0.00 N ATOM 43 CA GLU X 4 46.963 2.777 5.830 1.00 0.00 C ATOM 44 C GLU X 4 45.787 3.754 5.898 1.00 0.00 C ATOM 45 O GLU X 4 44.848 3.666 5.106 1.00 0.00 O ATOM 46 CB GLU X 4 46.453 1.356 5.493 1.00 0.00 C ATOM 47 CG GLU X 4 47.538 0.554 4.762 1.00 0.00 C ATOM 48 CD GLU X 4 48.780 0.440 5.645 1.00 0.00 C ATOM 49 OE1 GLU X 4 49.821 0.925 5.231 1.00 0.00 O ATOM 50 OE2 GLU X 4 48.670 -0.135 6.714 1.00 0.00 O ATOM 0 H GLU X 4 47.067 2.610 7.928 1.00 0.00 H new ATOM 0 HA GLU X 4 47.649 3.102 5.048 1.00 0.00 H new ATOM 0 HB2 GLU X 4 46.166 0.840 6.409 1.00 0.00 H new ATOM 0 HB3 GLU X 4 45.560 1.422 4.871 1.00 0.00 H new ATOM 0 HG2 GLU X 4 47.164 -0.439 4.514 1.00 0.00 H new ATOM 0 HG3 GLU X 4 47.793 1.042 3.821 1.00 0.00 H new ATOM 57 N LYS X 5 45.852 4.693 6.844 1.00 0.00 N ATOM 58 CA LYS X 5 44.795 5.697 7.015 1.00 0.00 C ATOM 59 C LYS X 5 45.304 7.068 6.583 1.00 0.00 C ATOM 60 O LYS X 5 44.764 7.681 5.663 1.00 0.00 O ATOM 61 CB LYS X 5 44.361 5.755 8.481 1.00 0.00 C ATOM 62 CG LYS X 5 43.804 4.386 8.903 1.00 0.00 C ATOM 63 CD LYS X 5 43.643 4.316 10.432 1.00 0.00 C ATOM 64 CE LYS X 5 42.421 5.127 10.883 1.00 0.00 C ATOM 65 NZ LYS X 5 41.208 4.660 10.154 1.00 0.00 N ATOM 0 H LYS X 5 46.624 4.781 7.504 1.00 0.00 H new ATOM 0 HA LYS X 5 43.942 5.417 6.397 1.00 0.00 H new ATOM 0 HB2 LYS X 5 45.208 6.026 9.112 1.00 0.00 H new ATOM 0 HB3 LYS X 5 43.603 6.526 8.617 1.00 0.00 H new ATOM 0 HG2 LYS X 5 42.841 4.215 8.422 1.00 0.00 H new ATOM 0 HG3 LYS X 5 44.474 3.595 8.566 1.00 0.00 H new ATOM 0 HD2 LYS X 5 43.533 3.278 10.745 1.00 0.00 H new ATOM 0 HD3 LYS X 5 44.541 4.701 10.916 1.00 0.00 H new ATOM 0 HE2 LYS X 5 42.276 5.016 11.958 1.00 0.00 H new ATOM 0 HE3 LYS X 5 42.586 6.187 10.691 1.00 0.00 H new ATOM 0 HZ1 LYS X 5 40.367 4.812 10.746 1.00 0.00 H new ATOM 0 HZ2 LYS X 5 41.108 5.195 9.268 1.00 0.00 H new ATOM 0 HZ3 LYS X 5 41.301 3.647 9.938 1.00 0.00 H new ATOM 79 N ILE X 6 46.360 7.537 7.249 1.00 0.00 N ATOM 80 CA ILE X 6 46.957 8.836 6.929 1.00 0.00 C ATOM 81 C ILE X 6 48.466 8.777 7.135 1.00 0.00 C ATOM 82 O ILE X 6 48.960 8.884 8.256 1.00 0.00 O ATOM 83 CB ILE X 6 46.371 9.956 7.816 1.00 0.00 C ATOM 84 CG1 ILE X 6 44.842 9.821 7.859 1.00 0.00 C ATOM 85 CG2 ILE X 6 46.754 11.327 7.238 1.00 0.00 C ATOM 86 CD1 ILE X 6 44.230 10.991 8.641 1.00 0.00 C ATOM 0 H ILE X 6 46.819 7.039 8.012 1.00 0.00 H new ATOM 0 HA ILE X 6 46.729 9.061 5.887 1.00 0.00 H new ATOM 0 HB ILE X 6 46.773 9.869 8.826 1.00 0.00 H new ATOM 0 HG12 ILE X 6 44.442 9.803 6.845 1.00 0.00 H new ATOM 0 HG13 ILE X 6 44.566 8.876 8.328 1.00 0.00 H new ATOM 0 HG21 ILE X 6 46.339 12.115 7.866 1.00 0.00 H new ATOM 0 HG22 ILE X 6 47.840 11.419 7.209 1.00 0.00 H new ATOM 0 HG23 ILE X 6 46.355 11.420 6.228 1.00 0.00 H new ATOM 0 HD11 ILE X 6 43.145 10.885 8.665 1.00 0.00 H new ATOM 0 HD12 ILE X 6 44.617 10.990 9.660 1.00 0.00 H new ATOM 0 HD13 ILE X 6 44.492 11.930 8.154 1.00 0.00 H new ATOM 98 N ARG X 7 49.175 8.602 6.028 1.00 0.00 N ATOM 99 CA ARG X 7 50.637 8.509 6.012 1.00 0.00 C ATOM 100 C ARG X 7 50.982 8.170 4.585 1.00 0.00 C ATOM 101 O ARG X 7 52.122 8.250 4.128 1.00 0.00 O ATOM 102 CB ARG X 7 51.153 7.415 6.959 1.00 0.00 C ATOM 103 CG ARG X 7 52.669 7.242 6.764 1.00 0.00 C ATOM 104 CD ARG X 7 53.260 6.448 7.933 1.00 0.00 C ATOM 105 NE ARG X 7 52.706 5.066 7.931 1.00 0.00 N ATOM 106 CZ ARG X 7 53.058 4.223 8.864 1.00 0.00 C ATOM 107 NH1 ARG X 7 53.940 3.295 8.607 1.00 0.00 N ATOM 108 NH2 ARG X 7 52.529 4.308 10.053 1.00 0.00 N ATOM 0 H ARG X 7 48.751 8.519 5.104 1.00 0.00 H new ATOM 0 HA ARG X 7 51.097 9.437 6.352 1.00 0.00 H new ATOM 0 HB2 ARG X 7 50.937 7.683 7.993 1.00 0.00 H new ATOM 0 HB3 ARG X 7 50.640 6.474 6.759 1.00 0.00 H new ATOM 0 HG2 ARG X 7 52.867 6.724 5.825 1.00 0.00 H new ATOM 0 HG3 ARG X 7 53.149 8.218 6.697 1.00 0.00 H new ATOM 0 HD2 ARG X 7 54.346 6.415 7.851 1.00 0.00 H new ATOM 0 HD3 ARG X 7 53.027 6.942 8.876 1.00 0.00 H new ATOM 0 HE ARG X 7 52.053 4.778 7.202 1.00 0.00 H new ATOM 0 HH11 ARG X 7 54.354 3.229 7.677 1.00 0.00 H new ATOM 0 HH12 ARG X 7 54.215 2.637 9.336 1.00 0.00 H new ATOM 0 HH21 ARG X 7 51.840 5.033 10.254 1.00 0.00 H new ATOM 0 HH22 ARG X 7 52.804 3.649 10.782 1.00 0.00 H new ATOM 122 N LYS X 8 49.904 7.850 3.900 1.00 0.00 N ATOM 123 CA LYS X 8 49.879 7.542 2.523 1.00 0.00 C ATOM 124 C LYS X 8 48.451 7.197 2.158 1.00 0.00 C ATOM 125 O LYS X 8 47.792 7.962 1.491 1.00 0.00 O ATOM 126 CB LYS X 8 50.801 6.378 2.142 1.00 0.00 C ATOM 127 CG LYS X 8 50.971 5.401 3.332 1.00 0.00 C ATOM 128 CD LYS X 8 51.228 3.978 2.816 1.00 0.00 C ATOM 129 CE LYS X 8 52.509 3.958 1.980 1.00 0.00 C ATOM 130 NZ LYS X 8 53.624 4.562 2.764 1.00 0.00 N ATOM 0 H LYS X 8 48.981 7.801 4.332 1.00 0.00 H new ATOM 0 HA LYS X 8 50.245 8.410 1.974 1.00 0.00 H new ATOM 0 HB2 LYS X 8 50.388 5.846 1.285 1.00 0.00 H new ATOM 0 HB3 LYS X 8 51.775 6.763 1.839 1.00 0.00 H new ATOM 0 HG2 LYS X 8 51.801 5.723 3.961 1.00 0.00 H new ATOM 0 HG3 LYS X 8 50.076 5.414 3.954 1.00 0.00 H new ATOM 0 HD2 LYS X 8 51.318 3.287 3.654 1.00 0.00 H new ATOM 0 HD3 LYS X 8 50.384 3.641 2.214 1.00 0.00 H new ATOM 0 HE2 LYS X 8 52.759 2.934 1.702 1.00 0.00 H new ATOM 0 HE3 LYS X 8 52.360 4.512 1.053 1.00 0.00 H new ATOM 0 HZ1 LYS X 8 54.534 4.269 2.355 1.00 0.00 H new ATOM 0 HZ2 LYS X 8 53.548 5.599 2.734 1.00 0.00 H new ATOM 0 HZ3 LYS X 8 53.569 4.240 3.751 1.00 0.00 H new ATOM 144 N LYS X 9 47.983 6.001 2.536 1.00 0.00 N ATOM 145 CA LYS X 9 46.643 5.592 2.123 1.00 0.00 C ATOM 146 C LYS X 9 46.664 5.539 0.600 1.00 0.00 C ATOM 147 O LYS X 9 45.636 5.478 -0.071 1.00 0.00 O ATOM 148 CB LYS X 9 45.635 6.635 2.586 1.00 0.00 C ATOM 149 CG LYS X 9 44.231 6.024 2.688 1.00 0.00 C ATOM 150 CD LYS X 9 43.191 7.141 2.819 1.00 0.00 C ATOM 151 CE LYS X 9 41.802 6.528 2.998 1.00 0.00 C ATOM 152 NZ LYS X 9 41.740 5.807 4.301 1.00 0.00 N ATOM 0 H LYS X 9 48.492 5.325 3.105 1.00 0.00 H new ATOM 0 HA LYS X 9 46.364 4.629 2.550 1.00 0.00 H new ATOM 0 HB2 LYS X 9 45.935 7.033 3.555 1.00 0.00 H new ATOM 0 HB3 LYS X 9 45.623 7.472 1.888 1.00 0.00 H new ATOM 0 HG2 LYS X 9 44.021 5.420 1.805 1.00 0.00 H new ATOM 0 HG3 LYS X 9 44.175 5.359 3.550 1.00 0.00 H new ATOM 0 HD2 LYS X 9 43.431 7.778 3.670 1.00 0.00 H new ATOM 0 HD3 LYS X 9 43.209 7.774 1.932 1.00 0.00 H new ATOM 0 HE2 LYS X 9 41.042 7.308 2.966 1.00 0.00 H new ATOM 0 HE3 LYS X 9 41.588 5.841 2.180 1.00 0.00 H new ATOM 0 HZ1 LYS X 9 40.748 5.716 4.600 1.00 0.00 H new ATOM 0 HZ2 LYS X 9 42.158 4.861 4.194 1.00 0.00 H new ATOM 0 HZ3 LYS X 9 42.271 6.341 5.019 1.00 0.00 H new ATOM 166 N LEU X 10 47.893 5.697 0.138 1.00 0.00 N ATOM 167 CA LEU X 10 48.275 5.814 -1.251 1.00 0.00 C ATOM 168 C LEU X 10 47.929 7.231 -1.645 1.00 0.00 C ATOM 169 O LEU X 10 47.295 7.448 -2.673 1.00 0.00 O ATOM 170 CB LEU X 10 47.572 4.799 -2.175 1.00 0.00 C ATOM 171 CG LEU X 10 48.107 3.379 -1.914 1.00 0.00 C ATOM 172 CD1 LEU X 10 47.614 2.858 -0.553 1.00 0.00 C ATOM 173 CD2 LEU X 10 47.617 2.446 -3.028 1.00 0.00 C ATOM 0 H LEU X 10 48.696 5.750 0.764 1.00 0.00 H new ATOM 0 HA LEU X 10 49.336 5.592 -1.364 1.00 0.00 H new ATOM 0 HB2 LEU X 10 46.496 4.826 -2.005 1.00 0.00 H new ATOM 0 HB3 LEU X 10 47.737 5.071 -3.218 1.00 0.00 H new ATOM 0 HG LEU X 10 49.197 3.406 -1.902 1.00 0.00 H new ATOM 0 HD11 LEU X 10 48.002 1.853 -0.386 1.00 0.00 H new ATOM 0 HD12 LEU X 10 47.966 3.519 0.239 1.00 0.00 H new ATOM 0 HD13 LEU X 10 46.524 2.832 -0.546 1.00 0.00 H new ATOM 0 HD21 LEU X 10 47.992 1.438 -2.850 1.00 0.00 H new ATOM 0 HD22 LEU X 10 46.527 2.431 -3.037 1.00 0.00 H new ATOM 0 HD23 LEU X 10 47.983 2.805 -3.990 1.00 0.00 H new ATOM 185 N LYS X 11 48.312 8.199 -0.764 1.00 0.00 N ATOM 186 CA LYS X 11 47.972 9.628 -0.997 1.00 0.00 C ATOM 187 C LYS X 11 48.022 10.370 0.254 1.00 0.00 C ATOM 188 O LYS X 11 48.885 11.208 0.308 1.00 0.00 O ATOM 189 CB LYS X 11 46.591 9.782 -1.720 1.00 0.00 C ATOM 190 CG LYS X 11 45.907 11.174 -1.480 1.00 0.00 C ATOM 191 CD LYS X 11 44.728 11.053 -0.483 1.00 0.00 C ATOM 192 CE LYS X 11 43.468 10.568 -1.210 1.00 0.00 C ATOM 193 NZ LYS X 11 42.412 10.245 -0.209 1.00 0.00 N ATOM 0 H LYS X 11 48.841 8.021 0.090 1.00 0.00 H new ATOM 0 HA LYS X 11 48.719 10.054 -1.667 1.00 0.00 H new ATOM 0 HB2 LYS X 11 46.733 9.636 -2.791 1.00 0.00 H new ATOM 0 HB3 LYS X 11 45.921 8.994 -1.377 1.00 0.00 H new ATOM 0 HG2 LYS X 11 46.641 11.882 -1.095 1.00 0.00 H new ATOM 0 HG3 LYS X 11 45.546 11.573 -2.428 1.00 0.00 H new ATOM 0 HD2 LYS X 11 44.987 10.357 0.315 1.00 0.00 H new ATOM 0 HD3 LYS X 11 44.538 12.019 -0.015 1.00 0.00 H new ATOM 0 HE2 LYS X 11 43.112 11.337 -1.896 1.00 0.00 H new ATOM 0 HE3 LYS X 11 43.697 9.687 -1.810 1.00 0.00 H new ATOM 0 HZ1 LYS X 11 41.557 9.916 -0.701 1.00 0.00 H new ATOM 0 HZ2 LYS X 11 42.754 9.498 0.428 1.00 0.00 H new ATOM 0 HZ3 LYS X 11 42.187 11.096 0.345 1.00 0.00 H new ATOM 207 N ASN X 12 47.158 10.154 1.250 1.00 0.00 N ATOM 208 CA ASN X 12 47.286 10.989 2.446 1.00 0.00 C ATOM 209 C ASN X 12 47.217 12.435 1.989 1.00 0.00 C ATOM 210 O ASN X 12 46.272 13.203 2.172 1.00 0.00 O ATOM 211 CB ASN X 12 48.712 10.762 3.037 1.00 0.00 C ATOM 212 CG ASN X 12 48.937 11.717 4.212 1.00 0.00 C ATOM 213 OD1 ASN X 12 47.962 12.490 4.605 1.00 0.00 O flip ATOM 214 ND2 ASN X 12 50.012 11.760 4.777 1.00 0.00 N flip ATOM 0 H ASN X 12 46.412 9.459 1.259 1.00 0.00 H new ATOM 0 HA ASN X 12 46.513 10.755 3.178 1.00 0.00 H new ATOM 0 HB2 ASN X 12 48.819 9.729 3.369 1.00 0.00 H new ATOM 0 HB3 ASN X 12 49.467 10.930 2.269 1.00 0.00 H new ATOM 0 HD21 ASN X 12 50.774 11.156 4.470 1.00 0.00 H new ATOM 0 HD22 ASN X 12 50.152 12.400 5.558 1.00 0.00 H new ATOM 221 N GLU X 13 48.323 12.661 1.382 1.00 0.00 N ATOM 222 CA GLU X 13 48.823 13.787 0.757 1.00 0.00 C ATOM 223 C GLU X 13 50.276 13.627 1.095 1.00 0.00 C ATOM 224 O GLU X 13 50.814 14.414 1.875 1.00 0.00 O ATOM 225 CB GLU X 13 48.216 15.101 1.304 1.00 0.00 C ATOM 226 CG GLU X 13 47.055 15.550 0.410 1.00 0.00 C ATOM 227 CD GLU X 13 46.448 16.837 0.971 1.00 0.00 C ATOM 228 OE1 GLU X 13 46.613 17.870 0.342 1.00 0.00 O ATOM 229 OE2 GLU X 13 45.830 16.770 2.020 1.00 0.00 O ATOM 0 H GLU X 13 49.005 11.905 1.314 1.00 0.00 H new ATOM 0 HA GLU X 13 48.602 13.862 -0.308 1.00 0.00 H new ATOM 0 HB2 GLU X 13 47.864 14.952 2.325 1.00 0.00 H new ATOM 0 HB3 GLU X 13 48.980 15.878 1.340 1.00 0.00 H new ATOM 0 HG2 GLU X 13 47.409 15.715 -0.608 1.00 0.00 H new ATOM 0 HG3 GLU X 13 46.296 14.769 0.361 1.00 0.00 H new ATOM 236 N ILE X 14 50.926 12.578 0.502 1.00 0.00 N ATOM 237 CA ILE X 14 52.378 12.366 0.797 1.00 0.00 C ATOM 238 C ILE X 14 52.762 11.174 0.006 1.00 0.00 C ATOM 239 O ILE X 14 53.474 10.273 0.436 1.00 0.00 O ATOM 240 CB ILE X 14 52.686 12.161 2.332 1.00 0.00 C ATOM 241 CG1 ILE X 14 54.154 12.537 2.612 1.00 0.00 C ATOM 242 CG2 ILE X 14 52.427 10.704 2.807 1.00 0.00 C ATOM 243 CD1 ILE X 14 54.439 12.424 4.114 1.00 0.00 C ATOM 0 H ILE X 14 50.502 11.908 -0.140 1.00 0.00 H new ATOM 0 HA ILE X 14 52.954 13.251 0.528 1.00 0.00 H new ATOM 0 HB ILE X 14 52.008 12.808 2.888 1.00 0.00 H new ATOM 0 HG12 ILE X 14 54.821 11.879 2.055 1.00 0.00 H new ATOM 0 HG13 ILE X 14 54.351 13.553 2.270 1.00 0.00 H new ATOM 0 HG21 ILE X 14 52.655 10.622 3.870 1.00 0.00 H new ATOM 0 HG22 ILE X 14 51.381 10.447 2.640 1.00 0.00 H new ATOM 0 HG23 ILE X 14 53.063 10.020 2.245 1.00 0.00 H new ATOM 0 HD11 ILE X 14 55.478 12.691 4.308 1.00 0.00 H new ATOM 0 HD12 ILE X 14 53.782 13.101 4.661 1.00 0.00 H new ATOM 0 HD13 ILE X 14 54.260 11.400 4.442 1.00 0.00 H new ATOM 255 N LYS X 15 52.125 11.173 -1.123 1.00 0.00 N ATOM 256 CA LYS X 15 52.130 10.075 -2.038 1.00 0.00 C ATOM 257 C LYS X 15 51.545 10.461 -3.308 1.00 0.00 C ATOM 258 O LYS X 15 51.665 9.779 -4.285 1.00 0.00 O ATOM 259 CB LYS X 15 51.098 9.262 -1.416 1.00 0.00 C ATOM 260 CG LYS X 15 51.601 8.213 -0.407 1.00 0.00 C ATOM 261 CD LYS X 15 52.691 7.288 -0.996 1.00 0.00 C ATOM 262 CE LYS X 15 52.302 6.819 -2.408 1.00 0.00 C ATOM 263 NZ LYS X 15 53.117 5.626 -2.771 1.00 0.00 N ATOM 0 H LYS X 15 51.568 11.965 -1.444 1.00 0.00 H new ATOM 0 HA LYS X 15 53.121 9.654 -2.209 1.00 0.00 H new ATOM 0 HB2 LYS X 15 50.396 9.923 -0.907 1.00 0.00 H new ATOM 0 HB3 LYS X 15 50.542 8.749 -2.200 1.00 0.00 H new ATOM 0 HG2 LYS X 15 51.999 8.722 0.471 1.00 0.00 H new ATOM 0 HG3 LYS X 15 50.760 7.607 -0.070 1.00 0.00 H new ATOM 0 HD2 LYS X 15 53.643 7.817 -1.033 1.00 0.00 H new ATOM 0 HD3 LYS X 15 52.832 6.424 -0.346 1.00 0.00 H new ATOM 0 HE2 LYS X 15 51.241 6.573 -2.443 1.00 0.00 H new ATOM 0 HE3 LYS X 15 52.467 7.620 -3.128 1.00 0.00 H new ATOM 0 HZ1 LYS X 15 52.857 5.305 -3.726 1.00 0.00 H new ATOM 0 HZ2 LYS X 15 54.126 5.876 -2.753 1.00 0.00 H new ATOM 0 HZ3 LYS X 15 52.937 4.862 -2.088 1.00 0.00 H new ATOM 277 N LYS X 16 50.848 11.501 -3.129 1.00 0.00 N ATOM 278 CA LYS X 16 50.032 12.235 -4.016 1.00 0.00 C ATOM 279 C LYS X 16 50.498 13.585 -3.706 1.00 0.00 C ATOM 280 O LYS X 16 50.744 14.409 -4.524 1.00 0.00 O ATOM 281 CB LYS X 16 48.800 12.085 -3.366 1.00 0.00 C ATOM 282 CG LYS X 16 47.696 13.121 -3.747 1.00 0.00 C ATOM 283 CD LYS X 16 46.822 12.560 -4.879 1.00 0.00 C ATOM 284 CE LYS X 16 45.651 13.512 -5.133 1.00 0.00 C ATOM 285 NZ LYS X 16 44.711 12.894 -6.111 1.00 0.00 N ATOM 0 H LYS X 16 50.831 11.932 -2.205 1.00 0.00 H new ATOM 0 HA LYS X 16 50.018 11.993 -5.079 1.00 0.00 H new ATOM 0 HB2 LYS X 16 48.420 11.085 -3.576 1.00 0.00 H new ATOM 0 HB3 LYS X 16 48.969 12.143 -2.291 1.00 0.00 H new ATOM 0 HG2 LYS X 16 47.079 13.345 -2.877 1.00 0.00 H new ATOM 0 HG3 LYS X 16 48.157 14.058 -4.061 1.00 0.00 H new ATOM 0 HD2 LYS X 16 47.414 12.443 -5.787 1.00 0.00 H new ATOM 0 HD3 LYS X 16 46.450 11.571 -4.611 1.00 0.00 H new ATOM 0 HE2 LYS X 16 45.132 13.725 -4.198 1.00 0.00 H new ATOM 0 HE3 LYS X 16 46.019 14.463 -5.517 1.00 0.00 H new ATOM 0 HZ1 LYS X 16 43.915 13.541 -6.284 1.00 0.00 H new ATOM 0 HZ2 LYS X 16 45.210 12.713 -7.005 1.00 0.00 H new ATOM 0 HZ3 LYS X 16 44.351 11.997 -5.727 1.00 0.00 H new ATOM 299 N LYS X 17 50.817 13.683 -2.406 1.00 0.00 N ATOM 300 CA LYS X 17 51.552 14.874 -2.047 1.00 0.00 C ATOM 301 C LYS X 17 52.888 14.273 -2.122 1.00 0.00 C ATOM 302 O LYS X 17 53.907 14.878 -1.780 1.00 0.00 O ATOM 303 CB LYS X 17 51.269 15.579 -0.730 1.00 0.00 C ATOM 304 CG LYS X 17 51.629 17.071 -0.836 1.00 0.00 C ATOM 305 CD LYS X 17 51.470 17.734 0.534 1.00 0.00 C ATOM 306 CE LYS X 17 51.938 19.188 0.454 1.00 0.00 C ATOM 307 NZ LYS X 17 52.007 19.763 1.828 1.00 0.00 N ATOM 0 H LYS X 17 50.599 13.019 -1.663 1.00 0.00 H new ATOM 0 HA LYS X 17 51.312 15.730 -2.677 1.00 0.00 H new ATOM 0 HB2 LYS X 17 50.216 15.469 -0.470 1.00 0.00 H new ATOM 0 HB3 LYS X 17 51.845 15.115 0.070 1.00 0.00 H new ATOM 0 HG2 LYS X 17 52.654 17.184 -1.190 1.00 0.00 H new ATOM 0 HG3 LYS X 17 50.984 17.561 -1.566 1.00 0.00 H new ATOM 0 HD2 LYS X 17 50.428 17.693 0.851 1.00 0.00 H new ATOM 0 HD3 LYS X 17 52.052 17.194 1.281 1.00 0.00 H new ATOM 0 HE2 LYS X 17 52.916 19.241 -0.024 1.00 0.00 H new ATOM 0 HE3 LYS X 17 51.251 19.769 -0.161 1.00 0.00 H new ATOM 0 HZ1 LYS X 17 52.325 20.752 1.775 1.00 0.00 H new ATOM 0 HZ2 LYS X 17 51.065 19.725 2.268 1.00 0.00 H new ATOM 0 HZ3 LYS X 17 52.679 19.213 2.401 1.00 0.00 H new ATOM 321 N TRP X 18 52.871 13.040 -2.746 1.00 0.00 N ATOM 322 CA TRP X 18 54.175 12.406 -3.031 1.00 0.00 C ATOM 323 C TRP X 18 54.040 11.455 -4.191 1.00 0.00 C ATOM 324 O TRP X 18 54.944 10.664 -4.459 1.00 0.00 O ATOM 325 CB TRP X 18 54.910 11.803 -1.798 1.00 0.00 C ATOM 326 CG TRP X 18 56.404 11.873 -1.952 1.00 0.00 C ATOM 327 CD1 TRP X 18 57.168 10.968 -2.609 1.00 0.00 C ATOM 328 CD2 TRP X 18 57.320 12.871 -1.415 1.00 0.00 C ATOM 329 NE1 TRP X 18 58.495 11.353 -2.523 1.00 0.00 N ATOM 330 CE2 TRP X 18 58.645 12.519 -1.801 1.00 0.00 C ATOM 331 CE3 TRP X 18 57.135 14.045 -0.642 1.00 0.00 C ATOM 332 CZ2 TRP X 18 59.751 13.304 -1.431 1.00 0.00 C ATOM 333 CZ3 TRP X 18 58.246 14.838 -0.266 1.00 0.00 C ATOM 334 CH2 TRP X 18 59.551 14.468 -0.662 1.00 0.00 C ATOM 0 H TRP X 18 52.041 12.521 -3.031 1.00 0.00 H new ATOM 0 HA TRP X 18 54.854 13.207 -3.322 1.00 0.00 H new ATOM 0 HB2 TRP X 18 54.611 12.340 -0.898 1.00 0.00 H new ATOM 0 HB3 TRP X 18 54.606 10.765 -1.665 1.00 0.00 H new ATOM 0 HD1 TRP X 18 56.801 10.089 -3.118 1.00 0.00 H new ATOM 0 HE1 TRP X 18 59.268 10.837 -2.943 1.00 0.00 H new ATOM 0 HE3 TRP X 18 56.140 14.336 -0.338 1.00 0.00 H new ATOM 0 HZ2 TRP X 18 60.747 13.017 -1.734 1.00 0.00 H new ATOM 0 HZ3 TRP X 18 58.096 15.729 0.326 1.00 0.00 H new ATOM 0 HH2 TRP X 18 60.395 15.077 -0.375 1.00 0.00 H new ATOM 345 N ARG X 19 52.936 11.623 -4.986 1.00 0.00 N ATOM 346 CA ARG X 19 52.806 10.825 -6.224 1.00 0.00 C ATOM 347 C ARG X 19 53.431 11.639 -7.231 1.00 0.00 C ATOM 348 O ARG X 19 52.929 11.757 -8.346 1.00 0.00 O ATOM 349 CB ARG X 19 51.365 10.425 -6.725 1.00 0.00 C ATOM 350 CG ARG X 19 51.478 9.330 -7.804 1.00 0.00 C ATOM 351 CD ARG X 19 50.094 8.734 -8.082 1.00 0.00 C ATOM 352 NE ARG X 19 49.181 9.803 -8.573 1.00 0.00 N ATOM 353 CZ ARG X 19 48.008 9.490 -9.053 1.00 0.00 C ATOM 354 NH1 ARG X 19 46.948 9.582 -8.297 1.00 0.00 N ATOM 355 NH2 ARG X 19 47.896 9.084 -10.287 1.00 0.00 N ATOM 0 H ARG X 19 52.169 12.269 -4.797 1.00 0.00 H new ATOM 0 HA ARG X 19 53.252 9.852 -6.018 1.00 0.00 H new ATOM 0 HB2 ARG X 19 50.765 10.065 -5.889 1.00 0.00 H new ATOM 0 HB3 ARG X 19 50.855 11.298 -7.131 1.00 0.00 H new ATOM 0 HG2 ARG X 19 51.894 9.750 -8.720 1.00 0.00 H new ATOM 0 HG3 ARG X 19 52.161 8.548 -7.472 1.00 0.00 H new ATOM 0 HD2 ARG X 19 50.171 7.939 -8.823 1.00 0.00 H new ATOM 0 HD3 ARG X 19 49.691 8.286 -7.174 1.00 0.00 H new ATOM 0 HE ARG X 19 49.472 10.780 -8.534 1.00 0.00 H new ATOM 0 HH11 ARG X 19 47.036 9.898 -7.331 1.00 0.00 H new ATOM 0 HH12 ARG X 19 46.031 9.338 -8.672 1.00 0.00 H new ATOM 0 HH21 ARG X 19 48.725 9.011 -10.877 1.00 0.00 H new ATOM 0 HH22 ARG X 19 46.980 8.839 -10.662 1.00 0.00 H new ATOM 369 N LYS X 20 54.443 12.336 -6.709 1.00 0.00 N ATOM 370 CA LYS X 20 55.132 13.390 -7.373 1.00 0.00 C ATOM 371 C LYS X 20 54.835 14.510 -6.565 1.00 0.00 C ATOM 372 O LYS X 20 54.788 15.575 -7.022 1.00 0.00 O ATOM 373 CB LYS X 20 54.496 13.746 -8.626 1.00 0.00 C ATOM 374 CG LYS X 20 54.808 12.737 -9.765 1.00 0.00 C ATOM 375 CD LYS X 20 56.010 13.222 -10.588 1.00 0.00 C ATOM 376 CE LYS X 20 56.441 12.125 -11.566 1.00 0.00 C ATOM 377 NZ LYS X 20 55.363 11.904 -12.571 1.00 0.00 N ATOM 0 H LYS X 20 54.802 12.156 -5.772 1.00 0.00 H new ATOM 0 HA LYS X 20 56.175 13.116 -7.533 1.00 0.00 H new ATOM 0 HB2 LYS X 20 53.417 13.799 -8.479 1.00 0.00 H new ATOM 0 HB3 LYS X 20 54.826 14.740 -8.927 1.00 0.00 H new ATOM 0 HG2 LYS X 20 55.020 11.755 -9.343 1.00 0.00 H new ATOM 0 HG3 LYS X 20 53.937 12.625 -10.411 1.00 0.00 H new ATOM 0 HD2 LYS X 20 55.747 14.128 -11.135 1.00 0.00 H new ATOM 0 HD3 LYS X 20 56.837 13.478 -9.926 1.00 0.00 H new ATOM 0 HE2 LYS X 20 57.366 12.412 -12.066 1.00 0.00 H new ATOM 0 HE3 LYS X 20 56.644 11.200 -11.026 1.00 0.00 H new ATOM 0 HZ1 LYS X 20 55.722 11.301 -13.339 1.00 0.00 H new ATOM 0 HZ2 LYS X 20 54.553 11.438 -12.115 1.00 0.00 H new ATOM 0 HZ3 LYS X 20 55.060 12.819 -12.962 1.00 0.00 H new ATOM 391 N ALA X 21 54.429 14.285 -5.442 1.00 0.00 N ATOM 392 CA ALA X 21 53.878 15.339 -4.765 1.00 0.00 C ATOM 393 C ALA X 21 52.682 15.524 -5.518 1.00 0.00 C ATOM 394 O ALA X 21 52.335 16.651 -5.871 1.00 0.00 O ATOM 395 CB ALA X 21 54.740 16.617 -4.584 1.00 0.00 C ATOM 0 H ALA X 21 54.458 13.390 -4.954 1.00 0.00 H new ATOM 0 HA ALA X 21 53.739 15.125 -3.705 1.00 0.00 H new ATOM 0 HB1 ALA X 21 54.171 17.364 -4.030 1.00 0.00 H new ATOM 0 HB2 ALA X 21 55.647 16.369 -4.033 1.00 0.00 H new ATOM 0 HB3 ALA X 21 55.008 17.017 -5.562 1.00 0.00 H new ATOM 401 N VAL X 22 52.198 14.279 -6.002 1.00 0.00 N ATOM 402 CA VAL X 22 51.234 14.318 -7.095 1.00 0.00 C ATOM 403 C VAL X 22 51.670 15.482 -7.967 1.00 0.00 C ATOM 404 O VAL X 22 50.931 15.982 -8.809 1.00 0.00 O ATOM 405 CB VAL X 22 49.681 14.395 -6.832 1.00 0.00 C ATOM 406 CG1 VAL X 22 49.247 15.818 -6.427 1.00 0.00 C ATOM 407 CG2 VAL X 22 48.922 13.966 -8.109 1.00 0.00 C ATOM 0 H VAL X 22 52.460 13.355 -5.658 1.00 0.00 H new ATOM 0 HA VAL X 22 51.280 13.319 -7.528 1.00 0.00 H new ATOM 0 HB VAL X 22 49.441 13.722 -6.009 1.00 0.00 H new ATOM 0 HG11 VAL X 22 48.171 15.835 -6.253 1.00 0.00 H new ATOM 0 HG12 VAL X 22 49.766 16.111 -5.515 1.00 0.00 H new ATOM 0 HG13 VAL X 22 49.496 16.516 -7.226 1.00 0.00 H new ATOM 0 HG21 VAL X 22 47.848 14.019 -7.929 1.00 0.00 H new ATOM 0 HG22 VAL X 22 49.185 14.633 -8.930 1.00 0.00 H new ATOM 0 HG23 VAL X 22 49.197 12.944 -8.369 1.00 0.00 H new ATOM 417 N ILE X 23 52.934 15.944 -7.696 1.00 0.00 N ATOM 418 CA ILE X 23 53.426 17.144 -8.495 1.00 0.00 C ATOM 419 C ILE X 23 54.948 17.222 -8.590 1.00 0.00 C ATOM 420 O ILE X 23 55.497 17.587 -9.630 1.00 0.00 O ATOM 421 CB ILE X 23 52.909 18.515 -7.912 1.00 0.00 C ATOM 422 CG1 ILE X 23 51.364 18.568 -7.983 1.00 0.00 C ATOM 423 CG2 ILE X 23 53.483 19.709 -8.723 1.00 0.00 C ATOM 424 CD1 ILE X 23 50.834 19.960 -7.594 1.00 0.00 C ATOM 0 H ILE X 23 53.581 15.560 -7.007 1.00 0.00 H new ATOM 0 HA ILE X 23 53.012 16.985 -9.491 1.00 0.00 H new ATOM 0 HB ILE X 23 53.241 18.588 -6.877 1.00 0.00 H new ATOM 0 HG12 ILE X 23 51.035 18.320 -8.992 1.00 0.00 H new ATOM 0 HG13 ILE X 23 50.941 17.816 -7.317 1.00 0.00 H new ATOM 0 HG21 ILE X 23 53.113 20.645 -8.304 1.00 0.00 H new ATOM 0 HG22 ILE X 23 54.572 19.693 -8.672 1.00 0.00 H new ATOM 0 HG23 ILE X 23 53.167 19.628 -9.763 1.00 0.00 H new ATOM 0 HD11 ILE X 23 49.746 19.965 -7.654 1.00 0.00 H new ATOM 0 HD12 ILE X 23 51.142 20.195 -6.575 1.00 0.00 H new ATOM 0 HD13 ILE X 23 51.238 20.707 -8.277 1.00 0.00 H new ATOM 436 N ALA X 24 55.625 16.911 -7.478 1.00 0.00 N ATOM 437 CA ALA X 24 57.065 16.982 -7.419 1.00 0.00 C ATOM 438 C ALA X 24 57.747 15.941 -6.638 1.00 0.00 C ATOM 439 O ALA X 24 58.964 15.897 -6.464 1.00 0.00 O ATOM 440 CB ALA X 24 57.330 18.250 -6.781 1.00 0.00 C ATOM 0 H ALA X 24 55.183 16.608 -6.610 1.00 0.00 H new ATOM 0 HA ALA X 24 57.446 16.851 -8.432 1.00 0.00 H new ATOM 0 HB1 ALA X 24 58.407 18.394 -6.691 1.00 0.00 H new ATOM 0 HB2 ALA X 24 56.905 19.055 -7.381 1.00 0.00 H new ATOM 0 HB3 ALA X 24 56.879 18.259 -5.789 1.00 0.00 H new ATOM 446 N TRP X 25 56.939 15.197 -6.187 1.00 0.00 N ATOM 447 CA TRP X 25 57.351 14.053 -5.307 1.00 0.00 C ATOM 448 C TRP X 25 57.773 14.589 -3.938 1.00 0.00 C ATOM 449 O TRP X 25 58.909 15.017 -3.820 1.00 0.00 O ATOM 450 CB TRP X 25 58.532 13.284 -5.975 1.00 0.00 C ATOM 451 CG TRP X 25 58.533 11.835 -5.580 1.00 0.00 C ATOM 452 CD1 TRP X 25 57.498 10.978 -5.746 1.00 0.00 C ATOM 453 CD2 TRP X 25 59.610 11.064 -4.973 1.00 0.00 C ATOM 454 NE1 TRP X 25 57.866 9.730 -5.274 1.00 0.00 N ATOM 455 CE2 TRP X 25 59.156 9.727 -4.786 1.00 0.00 C ATOM 456 CE3 TRP X 25 60.929 11.388 -4.564 1.00 0.00 C ATOM 457 CZ2 TRP X 25 59.982 8.744 -4.213 1.00 0.00 C ATOM 458 CZ3 TRP X 25 61.764 10.401 -3.987 1.00 0.00 C ATOM 459 CH2 TRP X 25 61.290 9.081 -3.813 1.00 0.00 C ATOM 460 OXT TRP X 25 56.883 14.833 -3.141 1.00 0.00 O ATOM 0 H TRP X 25 55.935 15.269 -6.353 1.00 0.00 H new ATOM 0 HA TRP X 25 56.513 13.369 -5.175 1.00 0.00 H new ATOM 0 HB2 TRP X 25 58.456 13.367 -7.059 1.00 0.00 H new ATOM 0 HB3 TRP X 25 59.477 13.743 -5.685 1.00 0.00 H new ATOM 0 HD1 TRP X 25 56.540 11.228 -6.177 1.00 0.00 H new ATOM 0 HE1 TRP X 25 57.257 8.912 -5.286 1.00 0.00 H new ATOM 0 HE3 TRP X 25 61.299 12.394 -4.694 1.00 0.00 H new ATOM 0 HZ2 TRP X 25 59.616 7.737 -4.080 1.00 0.00 H new ATOM 0 HZ3 TRP X 25 62.767 10.658 -3.679 1.00 0.00 H new ATOM 0 HH2 TRP X 25 61.931 8.331 -3.373 1.00 0.00 H new TER 471 TRP X 25