USER MOD reduce.3.24.130724 H: found=0, std=0, add=270, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 225 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 : A 1 ARG N :NH3+ -167:sc= -8.42! (180deg=-8.71!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.976 K(o=-0.98,f=-3.7!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 144:sc= 0 (180deg=-0.23) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.966 3.065 -0.824 1.00 0.00 N ATOM 2 CA ARG A 1 -7.201 2.951 -2.252 1.00 0.00 C ATOM 3 C ARG A 1 -7.975 4.167 -2.764 1.00 0.00 C ATOM 4 O ARG A 1 -8.810 4.046 -3.659 1.00 0.00 O ATOM 5 CB ARG A 1 -7.988 1.680 -2.582 1.00 0.00 C ATOM 6 CG ARG A 1 -7.396 0.969 -3.801 1.00 0.00 C ATOM 7 CD ARG A 1 -7.849 1.639 -5.100 1.00 0.00 C ATOM 8 NE ARG A 1 -9.299 1.432 -5.298 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.952 1.722 -6.431 1.00 0.00 C ATOM 10 NH1 ARG A 1 -9.286 2.234 -7.475 1.00 0.00 N ATOM 11 NH2 ARG A 1 -11.271 1.501 -6.521 1.00 0.00 N ATOM 0 H1 ARG A 1 -6.261 2.359 -0.531 1.00 0.00 H new ATOM 0 H2 ARG A 1 -6.612 4.018 -0.605 1.00 0.00 H new ATOM 0 H3 ARG A 1 -7.856 2.900 -0.311 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.229 2.902 -2.743 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -7.977 1.008 -1.724 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -9.030 1.933 -2.775 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -6.308 0.982 -3.741 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.703 -0.077 -3.801 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -7.627 2.706 -5.065 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -7.296 1.226 -5.944 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.836 1.044 -4.523 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -8.282 2.403 -7.407 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.783 2.455 -8.338 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.778 1.112 -5.726 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.767 1.722 -7.384 1.00 0.00 H new ATOM 22 N GLY A 2 -7.669 5.313 -2.173 1.00 0.00 N ATOM 23 CA GLY A 2 -8.326 6.551 -2.557 1.00 0.00 C ATOM 24 C GLY A 2 -8.258 7.581 -1.426 1.00 0.00 C ATOM 25 O GLY A 2 -8.058 8.769 -1.677 1.00 0.00 O ATOM 0 H GLY A 2 -6.975 5.410 -1.432 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -7.853 6.956 -3.452 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -9.367 6.351 -2.810 1.00 0.00 H new ATOM 29 N LEU A 3 -8.431 7.086 -0.210 1.00 0.00 N ATOM 30 CA LEU A 3 -8.393 7.949 0.959 1.00 0.00 C ATOM 31 C LEU A 3 -7.588 7.265 2.065 1.00 0.00 C ATOM 32 O LEU A 3 -6.363 7.368 2.102 1.00 0.00 O ATOM 33 CB LEU A 3 -9.810 8.342 1.382 1.00 0.00 C ATOM 34 CG LEU A 3 -10.399 9.573 0.690 1.00 0.00 C ATOM 35 CD1 LEU A 3 -11.911 9.658 0.918 1.00 0.00 C ATOM 36 CD2 LEU A 3 -9.680 10.848 1.133 1.00 0.00 C ATOM 0 H LEU A 3 -8.598 6.100 -0.008 1.00 0.00 H new ATOM 0 HA LEU A 3 -7.885 8.885 0.726 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -10.471 7.495 1.198 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -9.811 8.519 2.458 1.00 0.00 H new ATOM 0 HG LEU A 3 -10.240 9.471 -0.383 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -12.306 10.541 0.416 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -12.391 8.767 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -12.115 9.727 1.987 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -10.118 11.708 0.626 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -9.786 10.970 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -8.623 10.777 0.878 1.00 0.00 H new ATOM 47 N ARG A 4 -8.310 6.581 2.942 1.00 0.00 N ATOM 48 CA ARG A 4 -7.679 5.881 4.047 1.00 0.00 C ATOM 49 C ARG A 4 -8.741 5.292 4.979 1.00 0.00 C ATOM 50 O ARG A 4 -9.525 6.028 5.576 1.00 0.00 O ATOM 51 CB ARG A 4 -6.772 6.819 4.848 1.00 0.00 C ATOM 52 CG ARG A 4 -7.437 8.180 5.056 1.00 0.00 C ATOM 53 CD ARG A 4 -6.586 9.303 4.461 1.00 0.00 C ATOM 54 NE ARG A 4 -6.476 10.421 5.423 1.00 0.00 N ATOM 55 CZ ARG A 4 -7.497 11.222 5.763 1.00 0.00 C ATOM 56 NH1 ARG A 4 -8.706 11.033 5.221 1.00 0.00 N ATOM 57 NH2 ARG A 4 -7.305 12.212 6.647 1.00 0.00 N ATOM 0 H ARG A 4 -9.326 6.497 2.909 1.00 0.00 H new ATOM 0 HA ARG A 4 -7.073 5.078 3.627 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.543 6.371 5.815 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -5.825 6.949 4.325 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.423 8.181 4.592 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.586 8.357 6.121 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -5.593 8.926 4.214 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -7.033 9.655 3.531 1.00 0.00 H new ATOM 0 HE ARG A 4 -5.568 10.594 5.854 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -8.852 10.280 4.549 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -9.482 11.642 5.480 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -6.383 12.355 7.060 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -8.081 12.822 6.906 1.00 0.00 H new ATOM 68 N ARG A 5 -8.730 3.970 5.072 1.00 0.00 N ATOM 69 CA ARG A 5 -9.683 3.273 5.920 1.00 0.00 C ATOM 70 C ARG A 5 -9.711 1.783 5.575 1.00 0.00 C ATOM 71 O ARG A 5 -10.034 0.952 6.423 1.00 0.00 O ATOM 72 CB ARG A 5 -11.091 3.852 5.760 1.00 0.00 C ATOM 73 CG ARG A 5 -11.417 4.823 6.899 1.00 0.00 C ATOM 74 CD ARG A 5 -12.404 4.197 7.884 1.00 0.00 C ATOM 75 NE ARG A 5 -11.968 4.456 9.273 1.00 0.00 N ATOM 76 CZ ARG A 5 -12.172 5.612 9.923 1.00 0.00 C ATOM 77 NH1 ARG A 5 -12.808 6.620 9.311 1.00 0.00 N ATOM 78 NH2 ARG A 5 -11.739 5.757 11.183 1.00 0.00 N ATOM 0 H ARG A 5 -8.077 3.364 4.575 1.00 0.00 H new ATOM 0 HA ARG A 5 -9.363 3.405 6.954 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -11.169 4.368 4.803 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -11.822 3.043 5.746 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -10.501 5.098 7.421 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -11.838 5.741 6.490 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -13.400 4.609 7.724 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -12.472 3.123 7.710 1.00 0.00 H new ATOM 0 HE ARG A 5 -11.481 3.709 9.768 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -13.137 6.508 8.352 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -12.964 7.499 9.804 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -11.255 4.989 11.647 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -11.894 6.636 11.678 1.00 0.00 H new ATOM 89 N LEU A 6 -9.367 1.491 4.328 1.00 0.00 N ATOM 90 CA LEU A 6 -9.348 0.115 3.862 1.00 0.00 C ATOM 91 C LEU A 6 -8.267 -0.660 4.616 1.00 0.00 C ATOM 92 O LEU A 6 -8.274 -1.890 4.629 1.00 0.00 O ATOM 93 CB LEU A 6 -9.190 0.070 2.341 1.00 0.00 C ATOM 94 CG LEU A 6 -10.384 0.571 1.527 1.00 0.00 C ATOM 95 CD1 LEU A 6 -9.934 1.092 0.160 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.458 -0.510 1.403 1.00 0.00 C ATOM 0 H LEU A 6 -9.100 2.183 3.628 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.298 -0.374 4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.316 0.662 2.069 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.982 -0.959 2.048 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.833 1.409 2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.801 1.442 -0.399 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.234 1.916 0.297 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.446 0.289 -0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.295 -0.126 0.820 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.039 -1.384 0.905 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -11.807 -0.792 2.396 1.00 0.00 H new ATOM 107 N GLY A 7 -7.360 0.090 5.226 1.00 0.00 N ATOM 108 CA GLY A 7 -6.275 -0.512 5.981 1.00 0.00 C ATOM 109 C GLY A 7 -5.086 -0.829 5.071 1.00 0.00 C ATOM 110 O GLY A 7 -3.932 -0.706 5.485 1.00 0.00 O ATOM 0 H GLY A 7 -7.355 1.110 5.212 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.960 0.165 6.775 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.624 -1.426 6.461 1.00 0.00 H new ATOM 114 N ARG A 8 -5.404 -1.230 3.851 1.00 0.00 N ATOM 115 CA ARG A 8 -4.377 -1.566 2.879 1.00 0.00 C ATOM 116 C ARG A 8 -4.001 -0.333 2.057 1.00 0.00 C ATOM 117 O ARG A 8 -3.566 -0.455 0.912 1.00 0.00 O ATOM 118 CB ARG A 8 -4.852 -2.675 1.938 1.00 0.00 C ATOM 119 CG ARG A 8 -6.059 -2.219 1.118 1.00 0.00 C ATOM 120 CD ARG A 8 -7.128 -3.312 1.059 1.00 0.00 C ATOM 121 NE ARG A 8 -7.218 -3.862 -0.312 1.00 0.00 N ATOM 122 CZ ARG A 8 -7.967 -3.329 -1.287 1.00 0.00 C ATOM 123 NH1 ARG A 8 -8.695 -2.231 -1.046 1.00 0.00 N ATOM 124 NH2 ARG A 8 -7.987 -3.894 -2.501 1.00 0.00 N ATOM 0 H ARG A 8 -6.361 -1.330 3.511 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.504 -1.920 3.427 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -4.041 -2.961 1.269 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.115 -3.560 2.517 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.482 -1.316 1.558 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.740 -1.962 0.108 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -6.885 -4.108 1.763 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.093 -2.904 1.360 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.676 -4.699 -0.528 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.679 -1.801 -0.121 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.265 -1.824 -1.787 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.432 -4.730 -2.684 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -8.557 -3.488 -3.243 1.00 0.00 H new ATOM 135 N LYS A 9 -4.185 0.828 2.670 1.00 0.00 N ATOM 136 CA LYS A 9 -3.869 2.082 2.009 1.00 0.00 C ATOM 137 C LYS A 9 -2.964 2.918 2.913 1.00 0.00 C ATOM 138 O LYS A 9 -1.931 3.420 2.472 1.00 0.00 O ATOM 139 CB LYS A 9 -5.153 2.802 1.589 1.00 0.00 C ATOM 140 CG LYS A 9 -4.834 4.141 0.918 1.00 0.00 C ATOM 141 CD LYS A 9 -4.185 3.929 -0.450 1.00 0.00 C ATOM 142 CE LYS A 9 -2.784 4.544 -0.493 1.00 0.00 C ATOM 143 NZ LYS A 9 -2.293 4.618 -1.887 1.00 0.00 N ATOM 0 H LYS A 9 -4.549 0.926 3.618 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.316 1.898 1.088 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.720 2.173 0.903 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.783 2.969 2.462 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.749 4.722 0.804 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.166 4.721 1.555 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.125 2.862 -0.667 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.807 4.377 -1.225 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -2.805 5.542 -0.055 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -2.099 3.946 0.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -1.341 5.038 -1.898 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -2.254 3.661 -2.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -2.938 5.207 -2.451 1.00 0.00 H new ATOM 153 N ILE A 10 -3.383 3.040 4.166 1.00 0.00 N ATOM 154 CA ILE A 10 -2.622 3.807 5.137 1.00 0.00 C ATOM 155 C ILE A 10 -1.192 3.264 5.203 1.00 0.00 C ATOM 156 O ILE A 10 -0.235 3.993 4.945 1.00 0.00 O ATOM 157 CB ILE A 10 -3.338 3.821 6.489 1.00 0.00 C ATOM 158 CG1 ILE A 10 -4.791 4.275 6.334 1.00 0.00 C ATOM 159 CG2 ILE A 10 -2.575 4.672 7.506 1.00 0.00 C ATOM 160 CD1 ILE A 10 -5.610 3.915 7.575 1.00 0.00 C ATOM 0 H ILE A 10 -4.239 2.621 4.529 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.553 4.850 4.828 1.00 0.00 H new ATOM 0 HB ILE A 10 -3.359 2.802 6.876 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -4.824 5.352 6.171 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.231 3.806 5.454 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -3.106 4.665 8.458 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -1.574 4.263 7.645 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -2.500 5.696 7.140 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.639 4.248 7.441 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -5.594 2.835 7.721 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -5.181 4.405 8.449 1.00 0.00 H new ATOM 171 N ALA A 11 -1.094 1.989 5.549 1.00 0.00 N ATOM 172 CA ALA A 11 0.203 1.340 5.653 1.00 0.00 C ATOM 173 C ALA A 11 0.611 0.807 4.279 1.00 0.00 C ATOM 174 O ALA A 11 0.631 1.550 3.299 1.00 0.00 O ATOM 175 CB ALA A 11 0.138 0.237 6.712 1.00 0.00 C ATOM 0 H ALA A 11 -1.890 1.388 5.761 1.00 0.00 H new ATOM 0 HA ALA A 11 0.965 2.051 5.971 1.00 0.00 H new ATOM 0 HB1 ALA A 11 1.110 -0.250 6.790 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -0.128 0.672 7.675 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -0.614 -0.498 6.426 1.00 0.00 H new ATOM 181 N HIS A 12 0.928 -0.481 4.249 1.00 0.00 N ATOM 182 CA HIS A 12 1.335 -1.122 3.012 1.00 0.00 C ATOM 183 C HIS A 12 2.371 -0.252 2.299 1.00 0.00 C ATOM 184 O HIS A 12 2.051 0.835 1.821 1.00 0.00 O ATOM 185 CB HIS A 12 0.121 -1.435 2.135 1.00 0.00 C ATOM 186 CG HIS A 12 -0.275 -2.891 2.130 1.00 0.00 C ATOM 187 ND1 HIS A 12 0.397 -3.855 2.865 1.00 0.00 N ATOM 188 CD2 HIS A 12 -1.279 -3.541 1.473 1.00 0.00 C ATOM 189 CE1 HIS A 12 -0.185 -5.025 2.651 1.00 0.00 C ATOM 190 NE2 HIS A 12 -1.223 -4.829 1.789 1.00 0.00 N ATOM 0 H HIS A 12 0.911 -1.096 5.062 1.00 0.00 H new ATOM 0 HA HIS A 12 1.806 -2.080 3.234 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.725 -0.840 2.479 1.00 0.00 H new ATOM 0 HB3 HIS A 12 0.335 -1.124 1.112 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -1.998 -3.085 0.808 1.00 0.00 H new ATOM 0 HE1 HIS A 12 0.111 -5.969 3.084 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -1.853 -5.553 1.444 1.00 0.00 H new ATOM 197 N GLY A 13 3.593 -0.763 2.250 1.00 0.00 N ATOM 198 CA GLY A 13 4.678 -0.046 1.603 1.00 0.00 C ATOM 199 C GLY A 13 5.535 0.697 2.630 1.00 0.00 C ATOM 200 O GLY A 13 6.553 1.293 2.281 1.00 0.00 O ATOM 0 H GLY A 13 3.855 -1.665 2.648 1.00 0.00 H new ATOM 0 HA2 GLY A 13 5.299 -0.746 1.045 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.271 0.663 0.883 1.00 0.00 H new ATOM 204 N VAL A 14 5.091 0.636 3.876 1.00 0.00 N ATOM 205 CA VAL A 14 5.804 1.295 4.958 1.00 0.00 C ATOM 206 C VAL A 14 5.940 0.329 6.137 1.00 0.00 C ATOM 207 O VAL A 14 7.014 0.208 6.724 1.00 0.00 O ATOM 208 CB VAL A 14 5.095 2.599 5.334 1.00 0.00 C ATOM 209 CG1 VAL A 14 4.013 2.350 6.388 1.00 0.00 C ATOM 210 CG2 VAL A 14 6.098 3.648 5.815 1.00 0.00 C ATOM 0 H VAL A 14 4.246 0.140 4.161 1.00 0.00 H new ATOM 0 HA VAL A 14 6.811 1.566 4.641 1.00 0.00 H new ATOM 0 HB VAL A 14 4.608 2.987 4.439 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.525 3.292 6.638 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.275 1.652 5.994 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.468 1.929 7.284 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.569 4.565 6.076 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.626 3.272 6.691 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.815 3.856 5.021 1.00 0.00 H new ATOM 220 N LYS A 15 4.838 -0.338 6.447 1.00 0.00 N ATOM 221 CA LYS A 15 4.822 -1.289 7.545 1.00 0.00 C ATOM 222 C LYS A 15 5.670 -2.506 7.170 1.00 0.00 C ATOM 223 O LYS A 15 6.258 -3.150 8.039 1.00 0.00 O ATOM 224 CB LYS A 15 3.383 -1.638 7.931 1.00 0.00 C ATOM 225 CG LYS A 15 3.319 -2.987 8.647 1.00 0.00 C ATOM 226 CD LYS A 15 3.910 -2.889 10.056 1.00 0.00 C ATOM 227 CE LYS A 15 3.478 -4.077 10.917 1.00 0.00 C ATOM 228 NZ LYS A 15 4.654 -4.716 11.547 1.00 0.00 N ATOM 0 H LYS A 15 3.949 -0.238 5.956 1.00 0.00 H new ATOM 0 HA LYS A 15 5.269 -0.850 8.437 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.977 -0.860 8.577 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.760 -1.667 7.037 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.284 -3.323 8.706 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.865 -3.735 8.071 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.998 -2.856 9.996 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.588 -1.959 10.525 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.783 -3.742 11.687 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.947 -4.804 10.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 4.342 -5.520 12.128 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 5.303 -5.053 10.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 5.144 -4.024 12.149 1.00 0.00 H new ATOM 238 N LYS A 16 5.708 -2.787 5.875 1.00 0.00 N ATOM 239 CA LYS A 16 6.474 -3.914 5.375 1.00 0.00 C ATOM 240 C LYS A 16 7.664 -3.398 4.564 1.00 0.00 C ATOM 241 O LYS A 16 8.742 -3.989 4.593 1.00 0.00 O ATOM 242 CB LYS A 16 5.570 -4.875 4.598 1.00 0.00 C ATOM 243 CG LYS A 16 4.183 -4.267 4.380 1.00 0.00 C ATOM 244 CD LYS A 16 3.415 -4.165 5.699 1.00 0.00 C ATOM 245 CE LYS A 16 1.945 -4.543 5.508 1.00 0.00 C ATOM 246 NZ LYS A 16 1.456 -5.327 6.663 1.00 0.00 N ATOM 0 H LYS A 16 5.219 -2.252 5.157 1.00 0.00 H new ATOM 0 HA LYS A 16 6.880 -4.495 6.203 1.00 0.00 H new ATOM 0 HB2 LYS A 16 6.024 -5.109 3.635 1.00 0.00 H new ATOM 0 HB3 LYS A 16 5.478 -5.814 5.143 1.00 0.00 H new ATOM 0 HG2 LYS A 16 4.282 -3.277 3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 16 3.621 -4.879 3.674 1.00 0.00 H new ATOM 0 HD2 LYS A 16 3.870 -4.822 6.440 1.00 0.00 H new ATOM 0 HD3 LYS A 16 3.485 -3.149 6.087 1.00 0.00 H new ATOM 0 HE2 LYS A 16 1.344 -3.641 5.393 1.00 0.00 H new ATOM 0 HE3 LYS A 16 1.829 -5.123 4.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 0.466 -5.075 6.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 1.519 -6.342 6.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.039 -5.116 7.498 1.00 0.00 H new ATOM 256 N TYR A 17 7.427 -2.301 3.860 1.00 0.00 N ATOM 257 CA TYR A 17 8.467 -1.699 3.043 1.00 0.00 C ATOM 258 C TYR A 17 9.288 -0.694 3.854 1.00 0.00 C ATOM 259 O TYR A 17 10.423 -0.979 4.236 1.00 0.00 O ATOM 260 CB TYR A 17 7.741 -0.956 1.918 1.00 0.00 C ATOM 261 CG TYR A 17 7.470 -1.814 0.680 1.00 0.00 C ATOM 262 CD1 TYR A 17 7.714 -3.172 0.715 1.00 0.00 C ATOM 263 CD2 TYR A 17 6.983 -1.230 -0.471 1.00 0.00 C ATOM 264 CE1 TYR A 17 7.460 -3.979 -0.450 1.00 0.00 C ATOM 265 CE2 TYR A 17 6.730 -2.037 -1.637 1.00 0.00 C ATOM 266 CZ TYR A 17 6.980 -3.370 -1.569 1.00 0.00 C ATOM 267 OH TYR A 17 6.740 -4.133 -2.668 1.00 0.00 O ATOM 0 H TYR A 17 6.531 -1.814 3.838 1.00 0.00 H new ATOM 0 HA TYR A 17 9.151 -2.461 2.669 1.00 0.00 H new ATOM 0 HB2 TYR A 17 6.793 -0.577 2.299 1.00 0.00 H new ATOM 0 HB3 TYR A 17 8.336 -0.091 1.625 1.00 0.00 H new ATOM 0 HD1 TYR A 17 8.095 -3.629 1.616 1.00 0.00 H new ATOM 0 HD2 TYR A 17 6.791 -0.167 -0.498 1.00 0.00 H new ATOM 0 HE1 TYR A 17 7.646 -5.043 -0.436 1.00 0.00 H new ATOM 0 HE2 TYR A 17 6.350 -1.592 -2.545 1.00 0.00 H new ATOM 0 HH TYR A 17 6.399 -3.567 -3.391 1.00 0.00 H new ATOM 276 N GLY A 18 8.684 0.461 4.091 1.00 0.00 N ATOM 277 CA GLY A 18 9.346 1.510 4.848 1.00 0.00 C ATOM 278 C GLY A 18 9.321 2.836 4.088 1.00 0.00 C ATOM 279 O GLY A 18 9.031 3.883 4.664 1.00 0.00 O ATOM 0 H GLY A 18 7.743 0.694 3.772 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.855 1.631 5.814 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.378 1.222 5.049 1.00 0.00 H new ATOM 283 N PRO A 19 9.636 2.747 2.766 1.00 0.00 N ATOM 284 CA PRO A 19 9.653 3.927 1.919 1.00 0.00 C ATOM 285 C PRO A 19 8.230 4.381 1.585 1.00 0.00 C ATOM 286 O PRO A 19 7.637 5.169 2.320 1.00 0.00 O ATOM 287 CB PRO A 19 10.451 3.519 0.693 1.00 0.00 C ATOM 288 CG PRO A 19 10.454 1.999 0.684 1.00 0.00 C ATOM 289 CD PRO A 19 9.985 1.524 2.049 1.00 0.00 C ATOM 0 HA PRO A 19 10.110 4.789 2.405 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.999 3.914 -0.217 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.467 3.911 0.740 1.00 0.00 H new ATOM 0 HG2 PRO A 19 9.796 1.621 -0.099 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.454 1.620 0.471 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.127 0.857 1.963 1.00 0.00 H new ATOM 0 HD3 PRO A 19 10.769 0.971 2.567 1.00 0.00 H new ATOM 294 N THR A 20 7.726 3.865 0.474 1.00 0.00 N ATOM 295 CA THR A 20 6.384 4.207 0.033 1.00 0.00 C ATOM 296 C THR A 20 6.086 5.680 0.325 1.00 0.00 C ATOM 297 O THR A 20 5.798 6.451 -0.588 1.00 0.00 O ATOM 298 CB THR A 20 5.405 3.245 0.705 1.00 0.00 C ATOM 299 OG1 THR A 20 4.143 3.571 0.128 1.00 0.00 O ATOM 300 CG2 THR A 20 5.221 3.540 2.194 1.00 0.00 C ATOM 0 H THR A 20 8.222 3.213 -0.134 1.00 0.00 H new ATOM 0 HA THR A 20 6.282 4.094 -1.046 1.00 0.00 H new ATOM 0 HB THR A 20 5.760 2.222 0.579 1.00 0.00 H new ATOM 0 HG1 THR A 20 3.450 2.992 0.508 1.00 0.00 H new ATOM 0 HG21 THR A 20 4.516 2.827 2.622 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.180 3.452 2.704 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.835 4.552 2.320 1.00 0.00 H new ATOM 308 N VAL A 21 6.166 6.024 1.602 1.00 0.00 N ATOM 309 CA VAL A 21 5.910 7.389 2.026 1.00 0.00 C ATOM 310 C VAL A 21 6.736 8.349 1.170 1.00 0.00 C ATOM 311 O VAL A 21 7.360 7.936 0.193 1.00 0.00 O ATOM 312 CB VAL A 21 6.188 7.534 3.524 1.00 0.00 C ATOM 313 CG1 VAL A 21 5.871 6.233 4.266 1.00 0.00 C ATOM 314 CG2 VAL A 21 7.632 7.971 3.774 1.00 0.00 C ATOM 0 H VAL A 21 6.405 5.381 2.357 1.00 0.00 H new ATOM 0 HA VAL A 21 4.860 7.643 1.878 1.00 0.00 H new ATOM 0 HB VAL A 21 5.532 8.312 3.914 1.00 0.00 H new ATOM 0 HG11 VAL A 21 6.077 6.361 5.329 1.00 0.00 H new ATOM 0 HG12 VAL A 21 4.819 5.982 4.127 1.00 0.00 H new ATOM 0 HG13 VAL A 21 6.491 5.428 3.871 1.00 0.00 H new ATOM 0 HG21 VAL A 21 7.803 8.066 4.846 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.314 7.227 3.363 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.810 8.932 3.291 1.00 0.00 H new ATOM 324 N LEU A 22 6.717 9.614 1.566 1.00 0.00 N ATOM 325 CA LEU A 22 7.457 10.636 0.847 1.00 0.00 C ATOM 326 C LEU A 22 6.510 11.374 -0.101 1.00 0.00 C ATOM 327 O LEU A 22 6.067 12.483 0.196 1.00 0.00 O ATOM 328 CB LEU A 22 8.674 10.024 0.148 1.00 0.00 C ATOM 329 CG LEU A 22 9.837 10.978 -0.128 1.00 0.00 C ATOM 330 CD1 LEU A 22 11.026 10.672 0.782 1.00 0.00 C ATOM 331 CD2 LEU A 22 10.227 10.953 -1.608 1.00 0.00 C ATOM 0 H LEU A 22 6.200 9.954 2.377 1.00 0.00 H new ATOM 0 HA LEU A 22 7.855 11.377 1.540 1.00 0.00 H new ATOM 0 HB2 LEU A 22 9.043 9.200 0.759 1.00 0.00 H new ATOM 0 HB3 LEU A 22 8.347 9.597 -0.800 1.00 0.00 H new ATOM 0 HG LEU A 22 9.509 11.992 0.102 1.00 0.00 H new ATOM 0 HD11 LEU A 22 11.839 11.365 0.564 1.00 0.00 H new ATOM 0 HD12 LEU A 22 10.725 10.782 1.824 1.00 0.00 H new ATOM 0 HD13 LEU A 22 11.364 9.650 0.608 1.00 0.00 H new ATOM 0 HD21 LEU A 22 11.056 11.640 -1.777 1.00 0.00 H new ATOM 0 HD22 LEU A 22 10.529 9.944 -1.888 1.00 0.00 H new ATOM 0 HD23 LEU A 22 9.374 11.258 -2.214 1.00 0.00 H new ATOM 342 N ARG A 23 6.228 10.729 -1.224 1.00 0.00 N ATOM 343 CA ARG A 23 5.341 11.310 -2.217 1.00 0.00 C ATOM 344 C ARG A 23 3.880 11.113 -1.806 1.00 0.00 C ATOM 345 O ARG A 23 2.969 11.394 -2.583 1.00 0.00 O ATOM 346 CB ARG A 23 5.565 10.678 -3.593 1.00 0.00 C ATOM 347 CG ARG A 23 5.433 9.155 -3.524 1.00 0.00 C ATOM 348 CD ARG A 23 4.472 8.639 -4.597 1.00 0.00 C ATOM 349 NE ARG A 23 5.221 8.303 -5.827 1.00 0.00 N ATOM 350 CZ ARG A 23 5.843 7.134 -6.033 1.00 0.00 C ATOM 351 NH1 ARG A 23 5.809 6.182 -5.090 1.00 0.00 N ATOM 352 NH2 ARG A 23 6.500 6.916 -7.181 1.00 0.00 N ATOM 0 H ARG A 23 6.598 9.810 -1.468 1.00 0.00 H new ATOM 0 HA ARG A 23 5.565 12.375 -2.277 1.00 0.00 H new ATOM 0 HB2 ARG A 23 4.841 11.078 -4.303 1.00 0.00 H new ATOM 0 HB3 ARG A 23 6.555 10.945 -3.963 1.00 0.00 H new ATOM 0 HG2 ARG A 23 6.412 8.695 -3.656 1.00 0.00 H new ATOM 0 HG3 ARG A 23 5.074 8.862 -2.538 1.00 0.00 H new ATOM 0 HD2 ARG A 23 3.944 7.759 -4.231 1.00 0.00 H new ATOM 0 HD3 ARG A 23 3.718 9.395 -4.816 1.00 0.00 H new ATOM 0 HE ARG A 23 5.267 9.005 -6.565 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.310 6.347 -4.216 1.00 0.00 H new ATOM 0 HH12 ARG A 23 6.282 5.292 -5.246 1.00 0.00 H new ATOM 0 HH21 ARG A 23 6.527 7.640 -7.899 1.00 0.00 H new ATOM 0 HH22 ARG A 23 6.973 6.026 -7.337 1.00 0.00 H new ATOM 363 N ILE A 24 3.703 10.633 -0.583 1.00 0.00 N ATOM 364 CA ILE A 24 2.368 10.395 -0.059 1.00 0.00 C ATOM 365 C ILE A 24 2.255 11.016 1.335 1.00 0.00 C ATOM 366 O ILE A 24 1.259 11.665 1.651 1.00 0.00 O ATOM 367 CB ILE A 24 2.034 8.903 -0.096 1.00 0.00 C ATOM 368 CG1 ILE A 24 3.252 8.060 0.290 1.00 0.00 C ATOM 369 CG2 ILE A 24 1.471 8.502 -1.460 1.00 0.00 C ATOM 370 CD1 ILE A 24 2.822 6.761 0.975 1.00 0.00 C ATOM 0 H ILE A 24 4.461 10.403 0.059 1.00 0.00 H new ATOM 0 HA ILE A 24 1.621 10.880 -0.687 1.00 0.00 H new ATOM 0 HB ILE A 24 1.258 8.708 0.644 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.837 7.830 -0.600 1.00 0.00 H new ATOM 0 HG13 ILE A 24 3.898 8.631 0.957 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.242 7.436 -1.460 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.562 9.069 -1.659 1.00 0.00 H new ATOM 0 HG23 ILE A 24 2.208 8.715 -2.235 1.00 0.00 H new ATOM 0 HD11 ILE A 24 3.705 6.180 1.240 1.00 0.00 H new ATOM 0 HD12 ILE A 24 2.258 6.995 1.878 1.00 0.00 H new ATOM 0 HD13 ILE A 24 2.196 6.182 0.296 1.00 0.00 H new ATOM 381 N ILE A 25 3.292 10.795 2.133 1.00 0.00 N ATOM 382 CA ILE A 25 3.321 11.325 3.485 1.00 0.00 C ATOM 383 C ILE A 25 4.371 12.433 3.571 1.00 0.00 C ATOM 384 O ILE A 25 4.290 13.303 4.438 1.00 0.00 O ATOM 385 CB ILE A 25 3.533 10.196 4.497 1.00 0.00 C ATOM 386 CG1 ILE A 25 3.237 8.833 3.868 1.00 0.00 C ATOM 387 CG2 ILE A 25 2.711 10.434 5.765 1.00 0.00 C ATOM 388 CD1 ILE A 25 3.362 7.713 4.904 1.00 0.00 C ATOM 0 H ILE A 25 4.117 10.256 1.868 1.00 0.00 H new ATOM 0 HA ILE A 25 2.361 11.775 3.739 1.00 0.00 H new ATOM 0 HB ILE A 25 4.583 10.193 4.791 1.00 0.00 H new ATOM 0 HG12 ILE A 25 2.232 8.833 3.447 1.00 0.00 H new ATOM 0 HG13 ILE A 25 3.928 8.651 3.045 1.00 0.00 H new ATOM 0 HG21 ILE A 25 2.880 9.617 6.467 1.00 0.00 H new ATOM 0 HG22 ILE A 25 3.014 11.375 6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 25 1.652 10.479 5.509 1.00 0.00 H new ATOM 0 HD11 ILE A 25 3.147 6.755 4.432 1.00 0.00 H new ATOM 0 HD12 ILE A 25 4.375 7.700 5.305 1.00 0.00 H new ATOM 0 HD13 ILE A 25 2.653 7.886 5.714 1.00 0.00 H new ATOM 399 N ARG A 26 5.331 12.368 2.660 1.00 0.00 N ATOM 400 CA ARG A 26 6.395 13.357 2.622 1.00 0.00 C ATOM 401 C ARG A 26 6.922 13.625 4.034 1.00 0.00 C ATOM 402 O ARG A 26 7.580 14.635 4.274 1.00 0.00 O ATOM 403 CB ARG A 26 5.904 14.670 2.012 1.00 0.00 C ATOM 404 CG ARG A 26 4.640 14.449 1.179 1.00 0.00 C ATOM 405 CD ARG A 26 4.852 14.896 -0.269 1.00 0.00 C ATOM 406 NE ARG A 26 3.702 15.712 -0.721 1.00 0.00 N ATOM 407 CZ ARG A 26 3.593 16.242 -1.946 1.00 0.00 C ATOM 408 NH1 ARG A 26 4.563 16.048 -2.851 1.00 0.00 N ATOM 409 NH2 ARG A 26 2.514 16.967 -2.268 1.00 0.00 N ATOM 0 H ARG A 26 5.394 11.646 1.943 1.00 0.00 H new ATOM 0 HA ARG A 26 7.197 12.958 2.001 1.00 0.00 H new ATOM 0 HB2 ARG A 26 5.700 15.390 2.805 1.00 0.00 H new ATOM 0 HB3 ARG A 26 6.686 15.099 1.386 1.00 0.00 H new ATOM 0 HG2 ARG A 26 4.365 13.394 1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 26 3.810 15.004 1.617 1.00 0.00 H new ATOM 0 HD2 ARG A 26 5.772 15.474 -0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 26 4.966 14.025 -0.914 1.00 0.00 H new ATOM 0 HE ARG A 26 2.946 15.881 -0.058 1.00 0.00 H new ATOM 0 HH11 ARG A 26 5.385 15.496 -2.607 1.00 0.00 H new ATOM 0 HH12 ARG A 26 4.479 16.452 -3.784 1.00 0.00 H new ATOM 0 HH21 ARG A 26 1.775 17.115 -1.580 1.00 0.00 H new ATOM 0 HH22 ARG A 26 2.431 17.371 -3.201 1.00 0.00 H new ATOM 420 N ILE A 27 6.612 12.700 4.932 1.00 0.00 N ATOM 421 CA ILE A 27 7.045 12.824 6.313 1.00 0.00 C ATOM 422 C ILE A 27 7.925 11.625 6.675 1.00 0.00 C ATOM 423 O ILE A 27 9.035 11.796 7.177 1.00 0.00 O ATOM 424 CB ILE A 27 5.840 13.004 7.239 1.00 0.00 C ATOM 425 CG1 ILE A 27 4.970 14.178 6.784 1.00 0.00 C ATOM 426 CG2 ILE A 27 6.285 13.151 8.696 1.00 0.00 C ATOM 427 CD1 ILE A 27 3.508 13.753 6.641 1.00 0.00 C ATOM 0 H ILE A 27 6.066 11.862 4.729 1.00 0.00 H new ATOM 0 HA ILE A 27 7.653 13.719 6.443 1.00 0.00 H new ATOM 0 HB ILE A 27 5.226 12.106 7.179 1.00 0.00 H new ATOM 0 HG12 ILE A 27 5.047 14.993 7.504 1.00 0.00 H new ATOM 0 HG13 ILE A 27 5.337 14.559 5.831 1.00 0.00 H new ATOM 0 HG21 ILE A 27 5.409 13.278 9.333 1.00 0.00 H new ATOM 0 HG22 ILE A 27 6.830 12.258 9.002 1.00 0.00 H new ATOM 0 HG23 ILE A 27 6.933 14.022 8.792 1.00 0.00 H new ATOM 0 HD11 ILE A 27 2.911 14.606 6.317 1.00 0.00 H new ATOM 0 HD12 ILE A 27 3.432 12.955 5.903 1.00 0.00 H new ATOM 0 HD13 ILE A 27 3.137 13.395 7.602 1.00 0.00 H new ATOM 438 N ALA A 28 7.397 10.441 6.408 1.00 0.00 N ATOM 439 CA ALA A 28 8.119 9.215 6.699 1.00 0.00 C ATOM 440 C ALA A 28 8.340 9.105 8.209 1.00 0.00 C ATOM 441 O ALA A 28 9.374 8.610 8.655 1.00 0.00 O ATOM 442 CB ALA A 28 9.435 9.198 5.916 1.00 0.00 C ATOM 0 H ALA A 28 6.476 10.304 5.992 1.00 0.00 H new ATOM 0 HA ALA A 28 7.541 8.346 6.385 1.00 0.00 H new ATOM 0 HB1 ALA A 28 9.977 8.278 6.135 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.224 9.250 4.848 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.043 10.055 6.207 1.00 0.00 H new ATOM 448 N GLY A 29 7.351 9.574 8.955 1.00 0.00 N ATOM 449 CA GLY A 29 7.423 9.535 10.406 1.00 0.00 C ATOM 450 C GLY A 29 7.905 8.168 10.894 1.00 0.00 C ATOM 451 O GLY A 29 8.286 8.018 12.053 1.00 0.00 O ATOM 0 H GLY A 29 6.495 9.983 8.582 1.00 0.00 H new ATOM 0 HA2 GLY A 29 8.100 10.312 10.761 1.00 0.00 H new ATOM 0 HA3 GLY A 29 6.442 9.751 10.828 1.00 0.00 H new TER 455 GLY A 29