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+ -114:sc= 0.0947 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 HIS : no HD1:sc= -11.5! C(o=-12!,f=-22!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ -170:sc= 0.15 (180deg=0.111) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -46:sc= 0.279 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -4.701 5.229 16.343 1.00 0.00 N ATOM 2 CA ARG A 1 -5.232 5.907 15.172 1.00 0.00 C ATOM 3 C ARG A 1 -4.243 5.815 14.009 1.00 0.00 C ATOM 4 O ARG A 1 -3.116 5.352 14.184 1.00 0.00 O ATOM 5 CB ARG A 1 -5.520 7.380 15.472 1.00 0.00 C ATOM 6 CG ARG A 1 -7.016 7.613 15.685 1.00 0.00 C ATOM 7 CD ARG A 1 -7.276 8.326 17.015 1.00 0.00 C ATOM 8 NE ARG A 1 -8.722 8.298 17.331 1.00 0.00 N ATOM 9 CZ ARG A 1 -9.381 7.203 17.732 1.00 0.00 C ATOM 10 NH1 ARG A 1 -8.729 6.041 17.871 1.00 0.00 N ATOM 11 NH2 ARG A 1 -10.692 7.270 17.997 1.00 0.00 N ATOM 0 H1 ARG A 1 -5.289 4.399 16.560 1.00 0.00 H new ATOM 0 H2 ARG A 1 -3.725 4.923 16.154 1.00 0.00 H new ATOM 0 H3 ARG A 1 -4.709 5.880 17.154 1.00 0.00 H new ATOM 0 HA ARG A 1 -6.165 5.414 14.899 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -4.970 7.688 16.361 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -5.166 7.999 14.648 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -7.415 8.209 14.864 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -7.542 6.658 15.671 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -6.712 7.843 17.812 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -6.928 9.357 16.958 1.00 0.00 H new ATOM 0 HE ARG A 1 -9.249 9.166 17.238 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -7.730 5.990 17.671 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -9.232 5.208 18.176 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -11.189 8.155 17.893 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -11.194 6.436 18.302 1.00 0.00 H new ATOM 22 N GLY A 2 -4.698 6.261 12.848 1.00 0.00 N ATOM 23 CA GLY A 2 -3.865 6.234 11.658 1.00 0.00 C ATOM 24 C GLY A 2 -4.302 5.115 10.710 1.00 0.00 C ATOM 25 O GLY A 2 -3.498 4.258 10.344 1.00 0.00 O ATOM 0 H GLY A 2 -5.633 6.643 12.706 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -3.925 7.194 11.146 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -2.823 6.089 11.942 1.00 0.00 H new ATOM 29 N LEU A 3 -5.572 5.159 10.338 1.00 0.00 N ATOM 30 CA LEU A 3 -6.124 4.160 9.439 1.00 0.00 C ATOM 31 C LEU A 3 -7.429 4.687 8.837 1.00 0.00 C ATOM 32 O LEU A 3 -8.405 4.902 9.553 1.00 0.00 O ATOM 33 CB LEU A 3 -6.277 2.819 10.159 1.00 0.00 C ATOM 34 CG LEU A 3 -7.712 2.367 10.439 1.00 0.00 C ATOM 35 CD1 LEU A 3 -8.469 2.107 9.136 1.00 0.00 C ATOM 36 CD2 LEU A 3 -7.732 1.151 11.368 1.00 0.00 C ATOM 0 H LEU A 3 -6.235 5.871 10.643 1.00 0.00 H new ATOM 0 HA LEU A 3 -5.442 3.975 8.609 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -5.785 2.051 9.562 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -5.744 2.876 11.108 1.00 0.00 H new ATOM 0 HG LEU A 3 -8.231 3.175 10.956 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -9.486 1.787 9.364 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -8.500 3.022 8.545 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -7.961 1.326 8.570 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -8.763 0.850 11.551 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -7.191 0.328 10.901 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -7.256 1.408 12.314 1.00 0.00 H new ATOM 47 N ARG A 4 -7.404 4.879 7.527 1.00 0.00 N ATOM 48 CA ARG A 4 -8.572 5.377 6.820 1.00 0.00 C ATOM 49 C ARG A 4 -9.832 4.656 7.305 1.00 0.00 C ATOM 50 O ARG A 4 -10.611 5.212 8.077 1.00 0.00 O ATOM 51 CB ARG A 4 -8.428 5.179 5.310 1.00 0.00 C ATOM 52 CG ARG A 4 -8.570 6.508 4.566 1.00 0.00 C ATOM 53 CD ARG A 4 -7.325 7.378 4.755 1.00 0.00 C ATOM 54 NE ARG A 4 -6.303 7.022 3.745 1.00 0.00 N ATOM 55 CZ ARG A 4 -5.309 7.835 3.365 1.00 0.00 C ATOM 56 NH1 ARG A 4 -5.196 9.056 3.906 1.00 0.00 N ATOM 57 NH2 ARG A 4 -4.425 7.428 2.443 1.00 0.00 N ATOM 0 H ARG A 4 -6.593 4.699 6.936 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.656 6.444 7.028 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -7.457 4.736 5.089 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.185 4.478 4.958 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.728 6.319 3.504 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -9.449 7.040 4.930 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.589 8.431 4.662 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -6.922 7.238 5.758 1.00 0.00 H new ATOM 0 HE ARG A 4 -6.359 6.100 3.312 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -5.868 9.367 4.608 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -4.438 9.674 3.616 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -4.509 6.499 2.031 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -3.668 8.047 2.154 1.00 0.00 H new ATOM 68 N ARG A 5 -9.991 3.430 6.830 1.00 0.00 N ATOM 69 CA ARG A 5 -11.144 2.627 7.206 1.00 0.00 C ATOM 70 C ARG A 5 -10.890 1.152 6.888 1.00 0.00 C ATOM 71 O ARG A 5 -11.247 0.274 7.671 1.00 0.00 O ATOM 72 CB ARG A 5 -12.401 3.090 6.468 1.00 0.00 C ATOM 73 CG ARG A 5 -13.542 3.366 7.449 1.00 0.00 C ATOM 74 CD ARG A 5 -14.631 4.222 6.798 1.00 0.00 C ATOM 75 NE ARG A 5 -14.361 5.656 7.041 1.00 0.00 N ATOM 76 CZ ARG A 5 -15.200 6.645 6.702 1.00 0.00 C ATOM 77 NH1 ARG A 5 -16.365 6.361 6.104 1.00 0.00 N ATOM 78 NH2 ARG A 5 -14.872 7.918 6.962 1.00 0.00 N ATOM 0 H ARG A 5 -9.342 2.973 6.189 1.00 0.00 H new ATOM 0 HA ARG A 5 -11.299 2.750 8.278 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -12.181 3.992 5.898 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -12.708 2.328 5.752 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -13.970 2.423 7.789 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -13.153 3.875 8.331 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -14.666 4.027 5.726 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -15.607 3.954 7.203 1.00 0.00 H new ATOM 0 HE ARG A 5 -13.483 5.908 7.494 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -16.614 5.392 5.906 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -17.003 7.114 5.846 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -13.985 8.133 7.417 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -15.509 8.672 6.705 1.00 0.00 H new ATOM 89 N LEU A 6 -10.272 0.926 5.738 1.00 0.00 N ATOM 90 CA LEU A 6 -9.966 -0.428 5.308 1.00 0.00 C ATOM 91 C LEU A 6 -8.826 -0.985 6.164 1.00 0.00 C ATOM 92 O LEU A 6 -8.484 -2.161 6.058 1.00 0.00 O ATOM 93 CB LEU A 6 -9.677 -0.461 3.805 1.00 0.00 C ATOM 94 CG LEU A 6 -10.863 -0.145 2.889 1.00 0.00 C ATOM 95 CD1 LEU A 6 -10.383 0.419 1.550 1.00 0.00 C ATOM 96 CD2 LEU A 6 -11.756 -1.373 2.706 1.00 0.00 C ATOM 0 H LEU A 6 -9.975 1.657 5.091 1.00 0.00 H new ATOM 0 HA LEU A 6 -10.827 -1.079 5.459 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -8.879 0.250 3.592 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -9.299 -1.451 3.549 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.469 0.625 3.366 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -11.243 0.635 0.917 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -9.820 1.336 1.722 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.744 -0.312 1.055 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -12.591 -1.122 2.051 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -11.176 -2.181 2.261 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -12.139 -1.692 3.675 1.00 0.00 H new ATOM 107 N GLY A 7 -8.271 -0.114 6.993 1.00 0.00 N ATOM 108 CA GLY A 7 -7.178 -0.505 7.867 1.00 0.00 C ATOM 109 C GLY A 7 -5.914 -0.808 7.063 1.00 0.00 C ATOM 110 O GLY A 7 -4.908 -1.249 7.620 1.00 0.00 O ATOM 0 H GLY A 7 -8.557 0.861 7.078 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.976 0.293 8.582 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -7.466 -1.384 8.444 1.00 0.00 H new ATOM 114 N ARG A 8 -6.005 -0.562 5.763 1.00 0.00 N ATOM 115 CA ARG A 8 -4.881 -0.806 4.875 1.00 0.00 C ATOM 116 C ARG A 8 -4.996 0.067 3.623 1.00 0.00 C ATOM 117 O ARG A 8 -5.109 -0.449 2.512 1.00 0.00 O ATOM 118 CB ARG A 8 -4.815 -2.276 4.458 1.00 0.00 C ATOM 119 CG ARG A 8 -3.372 -2.705 4.184 1.00 0.00 C ATOM 120 CD ARG A 8 -3.324 -3.873 3.198 1.00 0.00 C ATOM 121 NE ARG A 8 -3.093 -5.141 3.926 1.00 0.00 N ATOM 122 CZ ARG A 8 -4.048 -5.819 4.577 1.00 0.00 C ATOM 123 NH1 ARG A 8 -5.305 -5.355 4.595 1.00 0.00 N ATOM 124 NH2 ARG A 8 -3.748 -6.961 5.210 1.00 0.00 N ATOM 0 H ARG A 8 -6.840 -0.196 5.304 1.00 0.00 H new ATOM 0 HA ARG A 8 -3.970 -0.554 5.417 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -5.240 -2.900 5.244 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.420 -2.432 3.565 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -2.809 -1.863 3.783 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -2.891 -2.994 5.119 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.260 -3.929 2.642 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.529 -3.712 2.470 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.147 -5.523 3.933 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -5.535 -4.486 4.113 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -6.032 -5.871 5.090 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -2.792 -7.315 5.197 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -4.476 -7.476 5.705 1.00 0.00 H new ATOM 135 N LYS A 9 -4.960 1.372 3.845 1.00 0.00 N ATOM 136 CA LYS A 9 -5.059 2.321 2.750 1.00 0.00 C ATOM 137 C LYS A 9 -3.845 3.253 2.776 1.00 0.00 C ATOM 138 O LYS A 9 -3.253 3.535 1.736 1.00 0.00 O ATOM 139 CB LYS A 9 -6.400 3.056 2.796 1.00 0.00 C ATOM 140 CG LYS A 9 -6.538 4.020 1.615 1.00 0.00 C ATOM 141 CD LYS A 9 -7.311 3.371 0.466 1.00 0.00 C ATOM 142 CE LYS A 9 -7.635 4.395 -0.625 1.00 0.00 C ATOM 143 NZ LYS A 9 -7.709 3.735 -1.948 1.00 0.00 N ATOM 0 H LYS A 9 -4.864 1.795 4.768 1.00 0.00 H new ATOM 0 HA LYS A 9 -5.041 1.800 1.793 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -7.216 2.333 2.777 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.484 3.608 3.732 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.052 4.925 1.938 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -5.549 4.321 1.269 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.724 2.556 0.042 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -8.235 2.934 0.845 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.583 4.885 -0.403 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -6.871 5.172 -0.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.930 4.443 -2.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.795 3.288 -2.165 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.454 3.010 -1.933 1.00 0.00 H new ATOM 153 N ILE A 10 -3.511 3.702 3.976 1.00 0.00 N ATOM 154 CA ILE A 10 -2.378 4.596 4.152 1.00 0.00 C ATOM 155 C ILE A 10 -1.176 4.046 3.380 1.00 0.00 C ATOM 156 O ILE A 10 -0.559 4.764 2.595 1.00 0.00 O ATOM 157 CB ILE A 10 -2.101 4.824 5.638 1.00 0.00 C ATOM 158 CG1 ILE A 10 -3.353 5.334 6.358 1.00 0.00 C ATOM 159 CG2 ILE A 10 -0.905 5.755 5.838 1.00 0.00 C ATOM 160 CD1 ILE A 10 -3.225 5.156 7.872 1.00 0.00 C ATOM 0 H ILE A 10 -4.004 3.464 4.836 1.00 0.00 H new ATOM 0 HA ILE A 10 -2.601 5.580 3.739 1.00 0.00 H new ATOM 0 HB ILE A 10 -1.840 3.866 6.087 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -3.508 6.387 6.124 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -4.229 4.795 5.998 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -0.731 5.900 6.904 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -0.019 5.312 5.382 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -1.111 6.718 5.370 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -4.127 5.526 8.359 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -3.094 4.099 8.104 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -2.362 5.716 8.233 1.00 0.00 H new ATOM 171 N ALA A 11 -0.882 2.779 3.629 1.00 0.00 N ATOM 172 CA ALA A 11 0.234 2.126 2.967 1.00 0.00 C ATOM 173 C ALA A 11 0.106 0.610 3.136 1.00 0.00 C ATOM 174 O ALA A 11 -0.807 0.133 3.807 1.00 0.00 O ATOM 175 CB ALA A 11 1.550 2.666 3.531 1.00 0.00 C ATOM 0 H ALA A 11 -1.397 2.187 4.280 1.00 0.00 H new ATOM 0 HA ALA A 11 0.225 2.341 1.898 1.00 0.00 H new ATOM 0 HB1 ALA A 11 2.387 2.176 3.034 1.00 0.00 H new ATOM 0 HB2 ALA A 11 1.605 3.741 3.360 1.00 0.00 H new ATOM 0 HB3 ALA A 11 1.596 2.466 4.602 1.00 0.00 H new ATOM 181 N HIS A 12 1.036 -0.102 2.517 1.00 0.00 N ATOM 182 CA HIS A 12 1.039 -1.553 2.590 1.00 0.00 C ATOM 183 C HIS A 12 2.478 -2.068 2.544 1.00 0.00 C ATOM 184 O HIS A 12 2.846 -2.966 3.299 1.00 0.00 O ATOM 185 CB HIS A 12 0.158 -2.154 1.492 1.00 0.00 C ATOM 186 CG HIS A 12 0.909 -2.517 0.233 1.00 0.00 C ATOM 187 ND1 HIS A 12 2.291 -2.497 0.152 1.00 0.00 N ATOM 188 CD2 HIS A 12 0.455 -2.908 -0.993 1.00 0.00 C ATOM 189 CE1 HIS A 12 2.644 -2.862 -1.071 1.00 0.00 C ATOM 190 NE2 HIS A 12 1.505 -3.114 -1.780 1.00 0.00 N ATOM 0 H HIS A 12 1.793 0.299 1.963 1.00 0.00 H new ATOM 0 HA HIS A 12 0.607 -1.873 3.538 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -0.332 -3.047 1.881 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -0.629 -1.442 1.241 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -0.580 -3.029 -1.275 1.00 0.00 H new ATOM 0 HE1 HIS A 12 3.655 -2.946 -1.442 1.00 0.00 H new ATOM 0 HE2 HIS A 12 1.467 -3.412 -2.755 1.00 0.00 H new ATOM 197 N GLY A 13 3.256 -1.473 1.650 1.00 0.00 N ATOM 198 CA GLY A 13 4.648 -1.860 1.494 1.00 0.00 C ATOM 199 C GLY A 13 5.521 -1.197 2.561 1.00 0.00 C ATOM 200 O GLY A 13 6.659 -1.615 2.783 1.00 0.00 O ATOM 0 H GLY A 13 2.948 -0.726 1.027 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.739 -2.944 1.566 1.00 0.00 H new ATOM 0 HA3 GLY A 13 5.000 -1.576 0.502 1.00 0.00 H new ATOM 204 N VAL A 14 4.959 -0.179 3.194 1.00 0.00 N ATOM 205 CA VAL A 14 5.675 0.545 4.231 1.00 0.00 C ATOM 206 C VAL A 14 5.885 -0.376 5.436 1.00 0.00 C ATOM 207 O VAL A 14 6.905 -0.286 6.118 1.00 0.00 O ATOM 208 CB VAL A 14 4.923 1.830 4.586 1.00 0.00 C ATOM 209 CG1 VAL A 14 3.767 1.541 5.547 1.00 0.00 C ATOM 210 CG2 VAL A 14 5.871 2.877 5.169 1.00 0.00 C ATOM 0 H VAL A 14 4.016 0.162 3.009 1.00 0.00 H new ATOM 0 HA VAL A 14 6.660 0.848 3.876 1.00 0.00 H new ATOM 0 HB VAL A 14 4.501 2.236 3.666 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.249 2.471 5.783 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.070 0.846 5.079 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.158 1.100 6.464 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.311 3.780 5.412 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.336 2.484 6.073 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.644 3.115 4.438 1.00 0.00 H new ATOM 220 N LYS A 15 4.906 -1.240 5.659 1.00 0.00 N ATOM 221 CA LYS A 15 4.971 -2.177 6.768 1.00 0.00 C ATOM 222 C LYS A 15 6.198 -3.074 6.600 1.00 0.00 C ATOM 223 O LYS A 15 6.693 -3.645 7.570 1.00 0.00 O ATOM 224 CB LYS A 15 3.658 -2.947 6.897 1.00 0.00 C ATOM 225 CG LYS A 15 3.165 -2.955 8.346 1.00 0.00 C ATOM 226 CD LYS A 15 1.685 -3.331 8.421 1.00 0.00 C ATOM 227 CE LYS A 15 1.231 -3.485 9.874 1.00 0.00 C ATOM 228 NZ LYS A 15 0.012 -4.321 9.949 1.00 0.00 N ATOM 0 H LYS A 15 4.062 -1.311 5.090 1.00 0.00 H new ATOM 0 HA LYS A 15 5.093 -1.644 7.711 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.903 -2.494 6.255 1.00 0.00 H new ATOM 0 HB3 LYS A 15 3.798 -3.971 6.551 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.753 -3.663 8.930 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.317 -1.971 8.791 1.00 0.00 H new ATOM 0 HD2 LYS A 15 1.086 -2.565 7.928 1.00 0.00 H new ATOM 0 HD3 LYS A 15 1.515 -4.263 7.883 1.00 0.00 H new ATOM 0 HE2 LYS A 15 2.027 -3.939 10.464 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.034 -2.504 10.306 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -0.283 -4.416 10.942 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -0.751 -3.873 9.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.212 -5.263 9.556 1.00 0.00 H new ATOM 238 N LYS A 16 6.654 -3.171 5.359 1.00 0.00 N ATOM 239 CA LYS A 16 7.814 -3.990 5.051 1.00 0.00 C ATOM 240 C LYS A 16 8.995 -3.084 4.702 1.00 0.00 C ATOM 241 O LYS A 16 10.124 -3.340 5.122 1.00 0.00 O ATOM 242 CB LYS A 16 7.476 -5.007 3.957 1.00 0.00 C ATOM 243 CG LYS A 16 6.187 -4.621 3.230 1.00 0.00 C ATOM 244 CD LYS A 16 4.986 -4.670 4.177 1.00 0.00 C ATOM 245 CE LYS A 16 3.871 -5.548 3.605 1.00 0.00 C ATOM 246 NZ LYS A 16 2.719 -5.590 4.532 1.00 0.00 N ATOM 0 H LYS A 16 6.241 -2.696 4.556 1.00 0.00 H new ATOM 0 HA LYS A 16 8.108 -4.576 5.922 1.00 0.00 H new ATOM 0 HB2 LYS A 16 8.297 -5.065 3.243 1.00 0.00 H new ATOM 0 HB3 LYS A 16 7.367 -5.998 4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 16 6.286 -3.618 2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 16 6.021 -5.298 2.392 1.00 0.00 H new ATOM 0 HD2 LYS A 16 5.298 -5.059 5.146 1.00 0.00 H new ATOM 0 HD3 LYS A 16 4.609 -3.661 4.345 1.00 0.00 H new ATOM 0 HE2 LYS A 16 3.553 -5.159 2.638 1.00 0.00 H new ATOM 0 HE3 LYS A 16 4.246 -6.557 3.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 2.046 -6.317 4.216 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 3.052 -5.820 5.490 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 2.248 -4.663 4.543 1.00 0.00 H new ATOM 256 N TYR A 17 8.699 -2.045 3.938 1.00 0.00 N ATOM 257 CA TYR A 17 9.722 -1.097 3.528 1.00 0.00 C ATOM 258 C TYR A 17 9.966 -0.050 4.615 1.00 0.00 C ATOM 259 O TYR A 17 10.988 -0.083 5.298 1.00 0.00 O ATOM 260 CB TYR A 17 9.179 -0.404 2.278 1.00 0.00 C ATOM 261 CG TYR A 17 9.484 -1.140 0.974 1.00 0.00 C ATOM 262 CD1 TYR A 17 10.790 -1.281 0.549 1.00 0.00 C ATOM 263 CD2 TYR A 17 8.454 -1.666 0.221 1.00 0.00 C ATOM 264 CE1 TYR A 17 11.077 -1.976 -0.679 1.00 0.00 C ATOM 265 CE2 TYR A 17 8.741 -2.362 -1.008 1.00 0.00 C ATOM 266 CZ TYR A 17 10.038 -2.482 -1.397 1.00 0.00 C ATOM 267 OH TYR A 17 10.310 -3.137 -2.557 1.00 0.00 O ATOM 0 H TYR A 17 7.763 -1.837 3.590 1.00 0.00 H new ATOM 0 HA TYR A 17 10.667 -1.608 3.344 1.00 0.00 H new ATOM 0 HB2 TYR A 17 8.099 -0.294 2.377 1.00 0.00 H new ATOM 0 HB3 TYR A 17 9.598 0.601 2.222 1.00 0.00 H new ATOM 0 HD1 TYR A 17 11.597 -0.870 1.138 1.00 0.00 H new ATOM 0 HD2 TYR A 17 7.432 -1.556 0.553 1.00 0.00 H new ATOM 0 HE1 TYR A 17 12.094 -2.093 -1.022 1.00 0.00 H new ATOM 0 HE2 TYR A 17 7.944 -2.779 -1.606 1.00 0.00 H new ATOM 0 HH TYR A 17 9.473 -3.445 -2.963 1.00 0.00 H new ATOM 276 N GLY A 18 9.008 0.858 4.742 1.00 0.00 N ATOM 277 CA GLY A 18 9.106 1.915 5.735 1.00 0.00 C ATOM 278 C GLY A 18 8.809 3.280 5.113 1.00 0.00 C ATOM 279 O GLY A 18 8.083 4.086 5.692 1.00 0.00 O ATOM 0 H GLY A 18 8.161 0.883 4.174 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.406 1.722 6.548 1.00 0.00 H new ATOM 0 HA3 GLY A 18 10.106 1.919 6.170 1.00 0.00 H new ATOM 283 N PRO A 19 9.402 3.504 3.909 1.00 0.00 N ATOM 284 CA PRO A 19 9.208 4.759 3.201 1.00 0.00 C ATOM 285 C PRO A 19 7.817 4.821 2.567 1.00 0.00 C ATOM 286 O PRO A 19 6.948 5.550 3.042 1.00 0.00 O ATOM 287 CB PRO A 19 10.330 4.811 2.177 1.00 0.00 C ATOM 288 CG PRO A 19 10.830 3.382 2.035 1.00 0.00 C ATOM 289 CD PRO A 19 10.269 2.573 3.192 1.00 0.00 C ATOM 0 HA PRO A 19 9.249 5.625 3.861 1.00 0.00 H new ATOM 0 HB2 PRO A 19 9.970 5.196 1.223 1.00 0.00 H new ATOM 0 HB3 PRO A 19 11.130 5.474 2.507 1.00 0.00 H new ATOM 0 HG2 PRO A 19 10.510 2.959 1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 19 11.920 3.356 2.045 1.00 0.00 H new ATOM 0 HD2 PRO A 19 9.711 1.707 2.836 1.00 0.00 H new ATOM 0 HD3 PRO A 19 11.065 2.197 3.835 1.00 0.00 H new ATOM 294 N THR A 20 7.651 4.050 1.503 1.00 0.00 N ATOM 295 CA THR A 20 6.382 4.008 0.800 1.00 0.00 C ATOM 296 C THR A 20 5.967 5.416 0.364 1.00 0.00 C ATOM 297 O THR A 20 4.801 5.655 0.051 1.00 0.00 O ATOM 298 CB THR A 20 5.357 3.328 1.710 1.00 0.00 C ATOM 299 OG1 THR A 20 4.314 2.933 0.825 1.00 0.00 O ATOM 300 CG2 THR A 20 4.682 4.312 2.668 1.00 0.00 C ATOM 0 H THR A 20 8.376 3.449 1.111 1.00 0.00 H new ATOM 0 HA THR A 20 6.459 3.426 -0.118 1.00 0.00 H new ATOM 0 HB THR A 20 5.847 2.541 2.284 1.00 0.00 H new ATOM 0 HG1 THR A 20 4.093 3.678 0.227 1.00 0.00 H new ATOM 0 HG21 THR A 20 3.964 3.779 3.291 1.00 0.00 H new ATOM 0 HG22 THR A 20 5.436 4.778 3.302 1.00 0.00 H new ATOM 0 HG23 THR A 20 4.164 5.081 2.095 1.00 0.00 H new ATOM 308 N VAL A 21 6.944 6.312 0.358 1.00 0.00 N ATOM 309 CA VAL A 21 6.696 7.687 -0.034 1.00 0.00 C ATOM 310 C VAL A 21 5.977 7.707 -1.383 1.00 0.00 C ATOM 311 O VAL A 21 5.567 6.663 -1.889 1.00 0.00 O ATOM 312 CB VAL A 21 8.007 8.474 -0.044 1.00 0.00 C ATOM 313 CG1 VAL A 21 8.983 7.925 1.001 1.00 0.00 C ATOM 314 CG2 VAL A 21 8.639 8.473 -1.436 1.00 0.00 C ATOM 0 H VAL A 21 7.909 6.111 0.619 1.00 0.00 H new ATOM 0 HA VAL A 21 6.044 8.177 0.689 1.00 0.00 H new ATOM 0 HB VAL A 21 7.779 9.507 0.218 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.908 8.502 0.974 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.536 8.002 1.992 1.00 0.00 H new ATOM 0 HG13 VAL A 21 9.201 6.880 0.782 1.00 0.00 H new ATOM 0 HG21 VAL A 21 9.570 9.040 -1.413 1.00 0.00 H new ATOM 0 HG22 VAL A 21 8.846 7.447 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 21 7.952 8.931 -2.148 1.00 0.00 H new ATOM 324 N LEU A 22 5.847 8.907 -1.931 1.00 0.00 N ATOM 325 CA LEU A 22 5.185 9.076 -3.214 1.00 0.00 C ATOM 326 C LEU A 22 3.735 9.505 -2.982 1.00 0.00 C ATOM 327 O LEU A 22 3.402 10.681 -3.121 1.00 0.00 O ATOM 328 CB LEU A 22 5.324 7.810 -4.059 1.00 0.00 C ATOM 329 CG LEU A 22 5.233 8.002 -5.575 1.00 0.00 C ATOM 330 CD1 LEU A 22 6.478 8.712 -6.112 1.00 0.00 C ATOM 331 CD2 LEU A 22 4.985 6.669 -6.283 1.00 0.00 C ATOM 0 H LEU A 22 6.189 9.771 -1.510 1.00 0.00 H new ATOM 0 HA LEU A 22 5.664 9.869 -3.789 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.283 7.347 -3.828 1.00 0.00 H new ATOM 0 HB3 LEU A 22 4.549 7.107 -3.755 1.00 0.00 H new ATOM 0 HG LEU A 22 4.378 8.643 -5.788 1.00 0.00 H new ATOM 0 HD11 LEU A 22 6.389 8.836 -7.191 1.00 0.00 H new ATOM 0 HD12 LEU A 22 6.571 9.690 -5.640 1.00 0.00 H new ATOM 0 HD13 LEU A 22 7.362 8.116 -5.887 1.00 0.00 H new ATOM 0 HD21 LEU A 22 4.925 6.834 -7.359 1.00 0.00 H new ATOM 0 HD22 LEU A 22 5.805 5.984 -6.066 1.00 0.00 H new ATOM 0 HD23 LEU A 22 4.049 6.238 -5.929 1.00 0.00 H new ATOM 342 N ARG A 23 2.911 8.529 -2.631 1.00 0.00 N ATOM 343 CA ARG A 23 1.505 8.789 -2.378 1.00 0.00 C ATOM 344 C ARG A 23 1.315 9.357 -0.970 1.00 0.00 C ATOM 345 O ARG A 23 0.188 9.492 -0.498 1.00 0.00 O ATOM 346 CB ARG A 23 0.672 7.514 -2.523 1.00 0.00 C ATOM 347 CG ARG A 23 0.826 6.916 -3.923 1.00 0.00 C ATOM 348 CD ARG A 23 0.115 7.776 -4.968 1.00 0.00 C ATOM 349 NE ARG A 23 -1.322 7.422 -5.022 1.00 0.00 N ATOM 350 CZ ARG A 23 -2.270 8.015 -4.284 1.00 0.00 C ATOM 351 NH1 ARG A 23 -1.940 8.993 -3.431 1.00 0.00 N ATOM 352 NH2 ARG A 23 -3.548 7.628 -4.400 1.00 0.00 N ATOM 0 H ARG A 23 3.191 7.555 -2.516 1.00 0.00 H new ATOM 0 HA ARG A 23 1.165 9.516 -3.116 1.00 0.00 H new ATOM 0 HB2 ARG A 23 0.984 6.784 -1.776 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -0.378 7.737 -2.332 1.00 0.00 H new ATOM 0 HG2 ARG A 23 1.884 6.834 -4.173 1.00 0.00 H new ATOM 0 HG3 ARG A 23 0.416 5.906 -3.938 1.00 0.00 H new ATOM 0 HD2 ARG A 23 0.229 8.832 -4.721 1.00 0.00 H new ATOM 0 HD3 ARG A 23 0.572 7.626 -5.946 1.00 0.00 H new ATOM 0 HE ARG A 23 -1.608 6.680 -5.661 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -0.967 9.286 -3.343 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -2.662 9.445 -2.869 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.798 6.883 -5.050 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.270 8.079 -3.839 1.00 0.00 H new ATOM 363 N ILE A 24 2.435 9.673 -0.338 1.00 0.00 N ATOM 364 CA ILE A 24 2.407 10.222 1.007 1.00 0.00 C ATOM 365 C ILE A 24 3.306 11.459 1.067 1.00 0.00 C ATOM 366 O ILE A 24 2.927 12.479 1.641 1.00 0.00 O ATOM 367 CB ILE A 24 2.770 9.147 2.033 1.00 0.00 C ATOM 368 CG1 ILE A 24 3.911 8.264 1.521 1.00 0.00 C ATOM 369 CG2 ILE A 24 1.540 8.326 2.426 1.00 0.00 C ATOM 370 CD1 ILE A 24 4.765 7.747 2.679 1.00 0.00 C ATOM 0 H ILE A 24 3.369 9.559 -0.733 1.00 0.00 H new ATOM 0 HA ILE A 24 1.399 10.547 1.265 1.00 0.00 H new ATOM 0 HB ILE A 24 3.127 9.642 2.936 1.00 0.00 H new ATOM 0 HG12 ILE A 24 3.502 7.422 0.962 1.00 0.00 H new ATOM 0 HG13 ILE A 24 4.534 8.832 0.830 1.00 0.00 H new ATOM 0 HG21 ILE A 24 1.826 7.569 3.156 1.00 0.00 H new ATOM 0 HG22 ILE A 24 0.787 8.984 2.861 1.00 0.00 H new ATOM 0 HG23 ILE A 24 1.129 7.840 1.541 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.568 7.122 2.288 1.00 0.00 H new ATOM 0 HD12 ILE A 24 5.192 8.591 3.221 1.00 0.00 H new ATOM 0 HD13 ILE A 24 4.144 7.159 3.355 1.00 0.00 H new ATOM 381 N ILE A 25 4.479 11.328 0.468 1.00 0.00 N ATOM 382 CA ILE A 25 5.436 12.422 0.447 1.00 0.00 C ATOM 383 C ILE A 25 5.544 12.971 -0.977 1.00 0.00 C ATOM 384 O ILE A 25 5.920 14.125 -1.174 1.00 0.00 O ATOM 385 CB ILE A 25 6.776 11.974 1.037 1.00 0.00 C ATOM 386 CG1 ILE A 25 6.615 10.687 1.847 1.00 0.00 C ATOM 387 CG2 ILE A 25 7.414 13.095 1.859 1.00 0.00 C ATOM 388 CD1 ILE A 25 7.939 10.279 2.497 1.00 0.00 C ATOM 0 H ILE A 25 4.790 10.481 -0.007 1.00 0.00 H new ATOM 0 HA ILE A 25 5.093 13.240 1.080 1.00 0.00 H new ATOM 0 HB ILE A 25 7.456 11.752 0.214 1.00 0.00 H new ATOM 0 HG12 ILE A 25 5.857 10.830 2.617 1.00 0.00 H new ATOM 0 HG13 ILE A 25 6.263 9.886 1.197 1.00 0.00 H new ATOM 0 HG21 ILE A 25 8.365 12.751 2.267 1.00 0.00 H new ATOM 0 HG22 ILE A 25 7.585 13.962 1.221 1.00 0.00 H new ATOM 0 HG23 ILE A 25 6.747 13.372 2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.797 9.361 3.067 1.00 0.00 H new ATOM 0 HD12 ILE A 25 8.688 10.113 1.723 1.00 0.00 H new ATOM 0 HD13 ILE A 25 8.276 11.072 3.165 1.00 0.00 H new ATOM 399 N ARG A 26 5.209 12.118 -1.934 1.00 0.00 N ATOM 400 CA ARG A 26 5.262 12.504 -3.334 1.00 0.00 C ATOM 401 C ARG A 26 6.563 13.256 -3.627 1.00 0.00 C ATOM 402 O ARG A 26 6.672 13.939 -4.644 1.00 0.00 O ATOM 403 CB ARG A 26 4.073 13.389 -3.707 1.00 0.00 C ATOM 404 CG ARG A 26 2.929 13.222 -2.706 1.00 0.00 C ATOM 405 CD ARG A 26 1.653 12.749 -3.406 1.00 0.00 C ATOM 406 NE ARG A 26 0.518 13.624 -3.035 1.00 0.00 N ATOM 407 CZ ARG A 26 0.242 14.791 -3.631 1.00 0.00 C ATOM 408 NH1 ARG A 26 1.017 15.231 -4.632 1.00 0.00 N ATOM 409 NH2 ARG A 26 -0.809 15.517 -3.227 1.00 0.00 N ATOM 0 H ARG A 26 4.900 11.160 -1.767 1.00 0.00 H new ATOM 0 HA ARG A 26 5.222 11.593 -3.932 1.00 0.00 H new ATOM 0 HB2 ARG A 26 4.387 14.433 -3.735 1.00 0.00 H new ATOM 0 HB3 ARG A 26 3.725 13.134 -4.708 1.00 0.00 H new ATOM 0 HG2 ARG A 26 3.215 12.503 -1.938 1.00 0.00 H new ATOM 0 HG3 ARG A 26 2.741 14.170 -2.201 1.00 0.00 H new ATOM 0 HD2 ARG A 26 1.795 12.762 -4.487 1.00 0.00 H new ATOM 0 HD3 ARG A 26 1.435 11.718 -3.126 1.00 0.00 H new ATOM 0 HE ARG A 26 -0.093 13.319 -2.277 1.00 0.00 H new ATOM 0 HH11 ARG A 26 1.816 14.677 -4.939 1.00 0.00 H new ATOM 0 HH12 ARG A 26 0.807 16.120 -5.086 1.00 0.00 H new ATOM 0 HH21 ARG A 26 -1.399 15.181 -2.466 1.00 0.00 H new ATOM 0 HH22 ARG A 26 -1.019 16.406 -3.681 1.00 0.00 H new ATOM 420 N ILE A 27 7.514 13.106 -2.717 1.00 0.00 N ATOM 421 CA ILE A 27 8.802 13.762 -2.866 1.00 0.00 C ATOM 422 C ILE A 27 9.907 12.705 -2.918 1.00 0.00 C ATOM 423 O ILE A 27 10.732 12.706 -3.829 1.00 0.00 O ATOM 424 CB ILE A 27 9.001 14.806 -1.765 1.00 0.00 C ATOM 425 CG1 ILE A 27 7.830 15.789 -1.724 1.00 0.00 C ATOM 426 CG2 ILE A 27 10.345 15.520 -1.923 1.00 0.00 C ATOM 427 CD1 ILE A 27 7.254 15.898 -0.311 1.00 0.00 C ATOM 0 H ILE A 27 7.419 12.540 -1.874 1.00 0.00 H new ATOM 0 HA ILE A 27 8.843 14.311 -3.807 1.00 0.00 H new ATOM 0 HB ILE A 27 9.022 14.291 -0.805 1.00 0.00 H new ATOM 0 HG12 ILE A 27 8.163 16.771 -2.061 1.00 0.00 H new ATOM 0 HG13 ILE A 27 7.052 15.462 -2.413 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.461 16.257 -1.128 1.00 0.00 H new ATOM 0 HG22 ILE A 27 11.153 14.791 -1.864 1.00 0.00 H new ATOM 0 HG23 ILE A 27 10.379 16.022 -2.890 1.00 0.00 H new ATOM 0 HD11 ILE A 27 6.423 16.603 -0.310 1.00 0.00 H new ATOM 0 HD12 ILE A 27 6.900 14.920 0.014 1.00 0.00 H new ATOM 0 HD13 ILE A 27 8.028 16.249 0.371 1.00 0.00 H new ATOM 438 N ALA A 28 9.885 11.825 -1.927 1.00 0.00 N ATOM 439 CA ALA A 28 10.876 10.765 -1.848 1.00 0.00 C ATOM 440 C ALA A 28 12.264 11.380 -1.671 1.00 0.00 C ATOM 441 O ALA A 28 13.248 10.862 -2.199 1.00 0.00 O ATOM 442 CB ALA A 28 10.782 9.884 -3.096 1.00 0.00 C ATOM 0 H ALA A 28 9.198 11.824 -1.173 1.00 0.00 H new ATOM 0 HA ALA A 28 10.687 10.128 -0.984 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.525 9.089 -3.037 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.786 9.446 -3.158 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.968 10.489 -3.983 1.00 0.00 H new ATOM 448 N GLY A 29 12.302 12.475 -0.927 1.00 0.00 N ATOM 449 CA GLY A 29 13.554 13.167 -0.674 1.00 0.00 C ATOM 450 C GLY A 29 14.317 12.514 0.480 1.00 0.00 C ATOM 451 O GLY A 29 15.541 12.613 0.553 1.00 0.00 O ATOM 0 H GLY A 29 11.484 12.901 -0.490 1.00 0.00 H new ATOM 0 HA2 GLY A 29 14.169 13.155 -1.574 1.00 0.00 H new ATOM 0 HA3 GLY A 29 13.355 14.212 -0.438 1.00 0.00 H new TER 455 GLY A 29