USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 186 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 Set 1.1: A 16 GLN : amide:sc= -1.69! C(o=-2!,f=-3.7!) USER MOD Set 1.2: A 19 LYS NZ :NH3+ 169:sc= -0.307 (180deg=-0.0403) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.0735 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -2.07 K(o=-2.1,f=-4.8!) USER MOD Single : A 9 MET CE :methyl -171:sc= 0 (180deg=-0.00287) USER MOD Single : A 12 THR OG1 : rot 166:sc= -1.04 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= -2.82! (180deg=-3.49!) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -3.976 8.718 2.788 1.00 0.00 N ATOM 2 CA LYS A 1 -4.687 9.871 3.312 1.00 0.00 C ATOM 3 C LYS A 1 -4.825 10.923 2.209 1.00 0.00 C ATOM 4 O LYS A 1 -4.218 11.990 2.283 1.00 0.00 O ATOM 5 CB LYS A 1 -4.002 10.393 4.576 1.00 0.00 C ATOM 6 CG LYS A 1 -4.435 9.591 5.804 1.00 0.00 C ATOM 7 CD LYS A 1 -5.462 10.366 6.632 1.00 0.00 C ATOM 8 CE LYS A 1 -4.798 11.514 7.395 1.00 0.00 C ATOM 9 NZ LYS A 1 -5.374 12.813 6.981 1.00 0.00 N ATOM 0 H1 LYS A 1 -3.880 8.000 3.535 1.00 0.00 H new ATOM 0 H2 LYS A 1 -4.507 8.317 1.988 1.00 0.00 H new ATOM 0 H3 LYS A 1 -3.031 9.010 2.465 1.00 0.00 H new ATOM 0 HA LYS A 1 -5.696 9.591 3.616 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -2.920 10.331 4.460 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -4.248 11.445 4.719 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.861 8.639 5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.564 9.363 6.419 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -6.239 10.761 5.977 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.951 9.692 7.335 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -4.936 11.374 8.467 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.724 11.510 7.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -4.912 13.581 7.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -5.221 12.952 5.962 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -6.394 12.820 7.182 1.00 0.00 H new ATOM 19 N SER A 2 -5.628 10.585 1.210 1.00 0.00 N ATOM 20 CA SER A 2 -5.854 11.487 0.092 1.00 0.00 C ATOM 21 C SER A 2 -7.319 11.424 -0.342 1.00 0.00 C ATOM 22 O SER A 2 -8.015 12.438 -0.338 1.00 0.00 O ATOM 23 CB SER A 2 -4.936 11.147 -1.083 1.00 0.00 C ATOM 24 OG SER A 2 -5.031 12.109 -2.130 1.00 0.00 O ATOM 0 H SER A 2 -6.130 9.699 1.151 1.00 0.00 H new ATOM 0 HA SER A 2 -5.622 12.501 0.417 1.00 0.00 H new ATOM 0 HB2 SER A 2 -3.905 11.092 -0.734 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.194 10.162 -1.471 1.00 0.00 H new ATOM 0 HG SER A 2 -4.429 11.857 -2.861 1.00 0.00 H new ATOM 29 N SER A 3 -7.744 10.223 -0.707 1.00 0.00 N ATOM 30 CA SER A 3 -9.115 10.015 -1.144 1.00 0.00 C ATOM 31 C SER A 3 -9.366 8.525 -1.386 1.00 0.00 C ATOM 32 O SER A 3 -8.428 7.762 -1.613 1.00 0.00 O ATOM 33 CB SER A 3 -9.416 10.817 -2.411 1.00 0.00 C ATOM 34 OG SER A 3 -10.642 11.535 -2.309 1.00 0.00 O ATOM 0 H SER A 3 -7.164 9.384 -0.709 1.00 0.00 H new ATOM 0 HA SER A 3 -9.783 10.366 -0.357 1.00 0.00 H new ATOM 0 HB2 SER A 3 -8.601 11.516 -2.600 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.461 10.142 -3.265 1.00 0.00 H new ATOM 0 HG SER A 3 -10.798 12.036 -3.137 1.00 0.00 H new ATOM 39 N ALA A 4 -10.637 8.155 -1.329 1.00 0.00 N ATOM 40 CA ALA A 4 -11.023 6.770 -1.539 1.00 0.00 C ATOM 41 C ALA A 4 -10.388 5.898 -0.456 1.00 0.00 C ATOM 42 O ALA A 4 -9.167 5.881 -0.303 1.00 0.00 O ATOM 43 CB ALA A 4 -10.619 6.336 -2.949 1.00 0.00 C ATOM 0 H ALA A 4 -11.413 8.790 -1.140 1.00 0.00 H new ATOM 0 HA ALA A 4 -12.104 6.657 -1.460 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -10.908 5.297 -3.107 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.121 6.968 -3.682 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -9.540 6.433 -3.064 1.00 0.00 H new ATOM 49 N TYR A 5 -11.244 5.193 0.270 1.00 0.00 N ATOM 50 CA TYR A 5 -10.781 4.320 1.335 1.00 0.00 C ATOM 51 C TYR A 5 -11.386 2.922 1.199 1.00 0.00 C ATOM 52 O TYR A 5 -12.060 2.442 2.109 1.00 0.00 O ATOM 53 CB TYR A 5 -11.273 4.951 2.640 1.00 0.00 C ATOM 54 CG TYR A 5 -10.335 6.019 3.206 1.00 0.00 C ATOM 55 CD1 TYR A 5 -10.082 7.168 2.485 1.00 0.00 C ATOM 56 CD2 TYR A 5 -9.741 5.833 4.439 1.00 0.00 C ATOM 57 CE1 TYR A 5 -9.200 8.173 3.019 1.00 0.00 C ATOM 58 CE2 TYR A 5 -8.859 6.837 4.972 1.00 0.00 C ATOM 59 CZ TYR A 5 -8.632 7.958 4.237 1.00 0.00 C ATOM 60 OH TYR A 5 -7.798 8.908 4.740 1.00 0.00 O ATOM 0 H TYR A 5 -12.256 5.209 0.141 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.696 4.216 1.303 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -12.253 5.396 2.470 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -11.405 4.166 3.385 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -10.545 7.313 1.520 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.939 4.934 5.003 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -8.994 9.077 2.465 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -8.388 6.703 5.935 1.00 0.00 H new ATOM 0 HH TYR A 5 -7.467 8.621 5.617 1.00 0.00 H new ATOM 69 N SER A 6 -11.123 2.306 0.055 1.00 0.00 N ATOM 70 CA SER A 6 -11.632 0.972 -0.211 1.00 0.00 C ATOM 71 C SER A 6 -10.816 -0.065 0.564 1.00 0.00 C ATOM 72 O SER A 6 -9.610 0.097 0.742 1.00 0.00 O ATOM 73 CB SER A 6 -11.603 0.661 -1.708 1.00 0.00 C ATOM 74 OG SER A 6 -12.420 1.555 -2.457 1.00 0.00 O ATOM 0 H SER A 6 -10.564 2.707 -0.698 1.00 0.00 H new ATOM 0 HA SER A 6 -12.669 0.929 0.121 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.577 0.719 -2.070 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.941 -0.362 -1.872 1.00 0.00 H new ATOM 0 HG SER A 6 -12.372 1.323 -3.408 1.00 0.00 H new ATOM 79 N LEU A 7 -11.507 -1.106 1.004 1.00 0.00 N ATOM 80 CA LEU A 7 -10.861 -2.169 1.755 1.00 0.00 C ATOM 81 C LEU A 7 -9.876 -2.905 0.845 1.00 0.00 C ATOM 82 O LEU A 7 -8.677 -2.934 1.116 1.00 0.00 O ATOM 83 CB LEU A 7 -11.907 -3.083 2.397 1.00 0.00 C ATOM 84 CG LEU A 7 -12.979 -2.388 3.239 1.00 0.00 C ATOM 85 CD1 LEU A 7 -14.056 -3.380 3.683 1.00 0.00 C ATOM 86 CD2 LEU A 7 -12.352 -1.653 4.426 1.00 0.00 C ATOM 0 H LEU A 7 -12.508 -1.236 0.855 1.00 0.00 H new ATOM 0 HA LEU A 7 -10.283 -1.755 2.581 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -12.403 -3.646 1.606 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -11.390 -3.806 3.028 1.00 0.00 H new ATOM 0 HG LEU A 7 -13.469 -1.638 2.618 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -14.806 -2.860 4.280 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -14.531 -3.818 2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -13.600 -4.169 4.281 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -13.135 -1.168 5.008 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -11.821 -2.366 5.056 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -11.653 -0.901 4.060 1.00 0.00 H new ATOM 97 N GLN A 8 -10.420 -3.484 -0.217 1.00 0.00 N ATOM 98 CA GLN A 8 -9.604 -4.219 -1.168 1.00 0.00 C ATOM 99 C GLN A 8 -9.138 -5.542 -0.557 1.00 0.00 C ATOM 100 O GLN A 8 -9.679 -5.988 0.453 1.00 0.00 O ATOM 101 CB GLN A 8 -8.412 -3.380 -1.632 1.00 0.00 C ATOM 102 CG GLN A 8 -8.512 -3.062 -3.124 1.00 0.00 C ATOM 103 CD GLN A 8 -9.906 -2.544 -3.483 1.00 0.00 C ATOM 104 OE1 GLN A 8 -10.451 -1.660 -2.843 1.00 0.00 O ATOM 105 NE2 GLN A 8 -10.451 -3.142 -4.538 1.00 0.00 N ATOM 0 H GLN A 8 -11.415 -3.458 -0.439 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.213 -4.440 -2.044 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -8.372 -2.452 -1.061 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -7.485 -3.918 -1.433 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -7.763 -2.316 -3.391 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.292 -3.957 -3.706 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -9.940 -3.876 -5.029 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -11.380 -2.867 -4.856 1.00 0.00 H new ATOM 112 N MET A 9 -8.140 -6.133 -1.197 1.00 0.00 N ATOM 113 CA MET A 9 -7.596 -7.397 -0.729 1.00 0.00 C ATOM 114 C MET A 9 -6.384 -7.814 -1.565 1.00 0.00 C ATOM 115 O MET A 9 -5.398 -8.317 -1.027 1.00 0.00 O ATOM 116 CB MET A 9 -8.673 -8.480 -0.816 1.00 0.00 C ATOM 117 CG MET A 9 -9.239 -8.579 -2.233 1.00 0.00 C ATOM 118 SD MET A 9 -8.373 -9.844 -3.149 1.00 0.00 S ATOM 119 CE MET A 9 -8.640 -9.259 -4.814 1.00 0.00 C ATOM 0 H MET A 9 -7.694 -5.761 -2.035 1.00 0.00 H new ATOM 0 HA MET A 9 -7.276 -7.273 0.306 1.00 0.00 H new ATOM 0 HB2 MET A 9 -8.252 -9.441 -0.521 1.00 0.00 H new ATOM 0 HB3 MET A 9 -9.477 -8.256 -0.115 1.00 0.00 H new ATOM 0 HG2 MET A 9 -10.303 -8.811 -2.193 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.141 -7.619 -2.741 1.00 0.00 H new ATOM 0 HE1 MET A 9 -8.303 -10.015 -5.524 1.00 0.00 H new ATOM 0 HE2 MET A 9 -9.702 -9.066 -4.966 1.00 0.00 H new ATOM 0 HE3 MET A 9 -8.078 -8.338 -4.971 1.00 0.00 H new ATOM 127 N GLY A 10 -6.497 -7.591 -2.866 1.00 0.00 N ATOM 128 CA GLY A 10 -5.423 -7.938 -3.781 1.00 0.00 C ATOM 129 C GLY A 10 -5.220 -6.842 -4.830 1.00 0.00 C ATOM 130 O GLY A 10 -5.305 -7.102 -6.029 1.00 0.00 O ATOM 0 H GLY A 10 -7.316 -7.174 -3.308 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.499 -8.087 -3.223 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.653 -8.882 -4.276 1.00 0.00 H new ATOM 134 N ALA A 11 -4.958 -5.639 -4.339 1.00 0.00 N ATOM 135 CA ALA A 11 -4.742 -4.504 -5.219 1.00 0.00 C ATOM 136 C ALA A 11 -4.171 -3.337 -4.410 1.00 0.00 C ATOM 137 O ALA A 11 -2.972 -3.296 -4.137 1.00 0.00 O ATOM 138 CB ALA A 11 -6.056 -4.141 -5.915 1.00 0.00 C ATOM 0 H ALA A 11 -4.891 -5.426 -3.344 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.018 -4.753 -5.995 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -5.895 -3.289 -6.576 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.406 -4.992 -6.499 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -6.805 -3.883 -5.166 1.00 0.00 H new ATOM 144 N THR A 12 -5.056 -2.420 -4.047 1.00 0.00 N ATOM 145 CA THR A 12 -4.654 -1.257 -3.275 1.00 0.00 C ATOM 146 C THR A 12 -3.633 -1.653 -2.206 1.00 0.00 C ATOM 147 O THR A 12 -2.617 -0.984 -2.035 1.00 0.00 O ATOM 148 CB THR A 12 -5.917 -0.613 -2.700 1.00 0.00 C ATOM 149 OG1 THR A 12 -6.754 -0.413 -3.837 1.00 0.00 O ATOM 150 CG2 THR A 12 -5.664 0.801 -2.172 1.00 0.00 C ATOM 0 H THR A 12 -6.050 -2.459 -4.273 1.00 0.00 H new ATOM 0 HA THR A 12 -4.152 -0.520 -3.902 1.00 0.00 H new ATOM 0 HB THR A 12 -6.309 -1.237 -1.897 1.00 0.00 H new ATOM 0 HG1 THR A 12 -7.667 -0.214 -3.540 1.00 0.00 H new ATOM 0 HG21 THR A 12 -6.592 1.213 -1.775 1.00 0.00 H new ATOM 0 HG22 THR A 12 -4.915 0.765 -1.381 1.00 0.00 H new ATOM 0 HG23 THR A 12 -5.304 1.433 -2.984 1.00 0.00 H new ATOM 158 N ALA A 13 -3.941 -2.741 -1.514 1.00 0.00 N ATOM 159 CA ALA A 13 -3.064 -3.236 -0.468 1.00 0.00 C ATOM 160 C ALA A 13 -1.614 -3.180 -0.954 1.00 0.00 C ATOM 161 O ALA A 13 -0.724 -2.756 -0.219 1.00 0.00 O ATOM 162 CB ALA A 13 -3.491 -4.649 -0.068 1.00 0.00 C ATOM 0 H ALA A 13 -4.786 -3.293 -1.658 1.00 0.00 H new ATOM 0 HA ALA A 13 -3.138 -2.610 0.421 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.832 -5.020 0.717 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.517 -4.629 0.299 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.429 -5.307 -0.935 1.00 0.00 H new ATOM 168 N ILE A 14 -1.421 -3.616 -2.190 1.00 0.00 N ATOM 169 CA ILE A 14 -0.095 -3.621 -2.784 1.00 0.00 C ATOM 170 C ILE A 14 0.617 -2.311 -2.443 1.00 0.00 C ATOM 171 O ILE A 14 1.748 -2.322 -1.961 1.00 0.00 O ATOM 172 CB ILE A 14 -0.182 -3.902 -4.286 1.00 0.00 C ATOM 173 CG1 ILE A 14 -0.773 -5.288 -4.552 1.00 0.00 C ATOM 174 CG2 ILE A 14 1.181 -3.722 -4.956 1.00 0.00 C ATOM 175 CD1 ILE A 14 -0.926 -5.540 -6.053 1.00 0.00 C ATOM 0 H ILE A 14 -2.161 -3.969 -2.797 1.00 0.00 H new ATOM 0 HA ILE A 14 0.507 -4.428 -2.367 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.859 -3.173 -4.731 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.129 -6.052 -4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.744 -5.373 -4.065 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.092 -3.928 -6.023 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.525 -2.698 -4.811 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.899 -4.412 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.348 -6.532 -6.214 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.589 -4.789 -6.482 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.050 -5.479 -6.534 1.00 0.00 H new ATOM 186 N LYS A 15 -0.075 -1.212 -2.708 1.00 0.00 N ATOM 187 CA LYS A 15 0.477 0.104 -2.436 1.00 0.00 C ATOM 188 C LYS A 15 0.940 0.165 -0.979 1.00 0.00 C ATOM 189 O LYS A 15 1.996 0.722 -0.683 1.00 0.00 O ATOM 190 CB LYS A 15 -0.529 1.195 -2.808 1.00 0.00 C ATOM 191 CG LYS A 15 -0.265 2.478 -2.018 1.00 0.00 C ATOM 192 CD LYS A 15 -0.988 2.451 -0.671 1.00 0.00 C ATOM 193 CE LYS A 15 -1.489 3.846 -0.290 1.00 0.00 C ATOM 194 NZ LYS A 15 -2.133 3.819 1.042 1.00 0.00 N ATOM 0 H LYS A 15 -1.013 -1.206 -3.108 1.00 0.00 H new ATOM 0 HA LYS A 15 1.353 0.286 -3.058 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -0.467 1.402 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.542 0.844 -2.610 1.00 0.00 H new ATOM 0 HG2 LYS A 15 0.807 2.596 -1.857 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -0.598 3.340 -2.596 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.829 1.759 -0.719 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -0.314 2.080 0.101 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -0.656 4.549 -0.284 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.199 4.200 -1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -2.467 4.773 1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.940 3.163 1.024 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -1.445 3.501 1.754 1.00 0.00 H new ATOM 204 N GLN A 16 0.128 -0.413 -0.107 1.00 0.00 N ATOM 205 CA GLN A 16 0.441 -0.431 1.311 1.00 0.00 C ATOM 206 C GLN A 16 1.833 -1.023 1.540 1.00 0.00 C ATOM 207 O GLN A 16 2.568 -0.569 2.415 1.00 0.00 O ATOM 208 CB GLN A 16 -0.620 -1.204 2.097 1.00 0.00 C ATOM 209 CG GLN A 16 -0.095 -2.577 2.524 1.00 0.00 C ATOM 210 CD GLN A 16 -1.216 -3.434 3.114 1.00 0.00 C ATOM 211 OE1 GLN A 16 -1.849 -4.226 2.437 1.00 0.00 O ATOM 212 NE2 GLN A 16 -1.425 -3.231 4.412 1.00 0.00 N ATOM 0 H GLN A 16 -0.748 -0.873 -0.356 1.00 0.00 H new ATOM 0 HA GLN A 16 0.440 0.596 1.676 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -0.913 -0.633 2.978 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -1.514 -1.327 1.485 1.00 0.00 H new ATOM 0 HG2 GLN A 16 0.343 -3.086 1.665 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.699 -2.454 3.260 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -0.858 -2.552 4.920 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -2.152 -3.755 4.899 1.00 0.00 H new ATOM 219 N VAL A 17 2.152 -2.028 0.739 1.00 0.00 N ATOM 220 CA VAL A 17 3.444 -2.687 0.843 1.00 0.00 C ATOM 221 C VAL A 17 4.554 -1.635 0.798 1.00 0.00 C ATOM 222 O VAL A 17 5.536 -1.733 1.530 1.00 0.00 O ATOM 223 CB VAL A 17 3.580 -3.748 -0.252 1.00 0.00 C ATOM 224 CG1 VAL A 17 4.913 -4.489 -0.134 1.00 0.00 C ATOM 225 CG2 VAL A 17 2.404 -4.726 -0.217 1.00 0.00 C ATOM 0 H VAL A 17 1.539 -2.403 0.015 1.00 0.00 H new ATOM 0 HA VAL A 17 3.531 -3.209 1.796 1.00 0.00 H new ATOM 0 HB VAL A 17 3.564 -3.239 -1.216 1.00 0.00 H new ATOM 0 HG11 VAL A 17 4.985 -5.237 -0.923 1.00 0.00 H new ATOM 0 HG12 VAL A 17 5.734 -3.779 -0.232 1.00 0.00 H new ATOM 0 HG13 VAL A 17 4.972 -4.980 0.837 1.00 0.00 H new ATOM 0 HG21 VAL A 17 2.525 -5.469 -1.005 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.375 -5.225 0.751 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.473 -4.181 -0.372 1.00 0.00 H new ATOM 235 N LYS A 18 4.359 -0.653 -0.070 1.00 0.00 N ATOM 236 CA LYS A 18 5.332 0.416 -0.221 1.00 0.00 C ATOM 237 C LYS A 18 5.443 1.187 1.096 1.00 0.00 C ATOM 238 O LYS A 18 6.530 1.620 1.475 1.00 0.00 O ATOM 239 CB LYS A 18 4.977 1.297 -1.421 1.00 0.00 C ATOM 240 CG LYS A 18 5.108 2.780 -1.070 1.00 0.00 C ATOM 241 CD LYS A 18 3.831 3.302 -0.407 1.00 0.00 C ATOM 242 CE LYS A 18 2.909 3.959 -1.434 1.00 0.00 C ATOM 243 NZ LYS A 18 1.668 4.438 -0.785 1.00 0.00 N ATOM 0 H LYS A 18 3.542 -0.575 -0.676 1.00 0.00 H new ATOM 0 HA LYS A 18 6.319 0.006 -0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.633 1.059 -2.258 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.958 1.085 -1.744 1.00 0.00 H new ATOM 0 HG2 LYS A 18 5.955 2.925 -0.400 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.314 3.354 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.309 2.480 0.082 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.089 4.023 0.369 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.423 4.794 -1.911 1.00 0.00 H new ATOM 0 HE3 LYS A 18 2.663 3.245 -2.220 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.978 4.710 -1.514 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.269 3.679 -0.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.884 5.262 -0.188 1.00 0.00 H new ATOM 253 N LYS A 19 4.305 1.334 1.757 1.00 0.00 N ATOM 254 CA LYS A 19 4.262 2.045 3.024 1.00 0.00 C ATOM 255 C LYS A 19 5.091 1.283 4.060 1.00 0.00 C ATOM 256 O LYS A 19 5.541 1.862 5.047 1.00 0.00 O ATOM 257 CB LYS A 19 2.813 2.287 3.453 1.00 0.00 C ATOM 258 CG LYS A 19 2.644 2.067 4.958 1.00 0.00 C ATOM 259 CD LYS A 19 2.532 0.577 5.286 1.00 0.00 C ATOM 260 CE LYS A 19 1.077 0.178 5.539 1.00 0.00 C ATOM 261 NZ LYS A 19 0.989 -1.250 5.919 1.00 0.00 N ATOM 0 H LYS A 19 3.405 0.973 1.440 1.00 0.00 H new ATOM 0 HA LYS A 19 4.710 3.034 2.922 1.00 0.00 H new ATOM 0 HB2 LYS A 19 2.518 3.304 3.195 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.151 1.615 2.907 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.493 2.497 5.489 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.752 2.588 5.307 1.00 0.00 H new ATOM 0 HD2 LYS A 19 2.936 -0.011 4.462 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.133 0.349 6.166 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.656 0.798 6.331 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.483 0.359 4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.031 -1.459 6.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.194 -1.843 5.090 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.680 -1.453 6.669 1.00 0.00 H new ATOM 271 N LEU A 20 5.267 -0.004 3.799 1.00 0.00 N ATOM 272 CA LEU A 20 6.035 -0.851 4.697 1.00 0.00 C ATOM 273 C LEU A 20 7.506 -0.830 4.277 1.00 0.00 C ATOM 274 O LEU A 20 8.383 -1.195 5.058 1.00 0.00 O ATOM 275 CB LEU A 20 5.431 -2.255 4.755 1.00 0.00 C ATOM 276 CG LEU A 20 6.212 -3.352 4.029 1.00 0.00 C ATOM 277 CD1 LEU A 20 7.483 -3.721 4.798 1.00 0.00 C ATOM 278 CD2 LEU A 20 5.328 -4.573 3.764 1.00 0.00 C ATOM 0 H LEU A 20 4.891 -0.481 2.979 1.00 0.00 H new ATOM 0 HA LEU A 20 5.989 -0.467 5.716 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.328 -2.542 5.802 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.426 -2.214 4.336 1.00 0.00 H new ATOM 0 HG LEU A 20 6.523 -2.964 3.059 1.00 0.00 H new ATOM 0 HD11 LEU A 20 8.019 -4.503 4.260 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.120 -2.842 4.891 1.00 0.00 H new ATOM 0 HD13 LEU A 20 7.216 -4.082 5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 20 5.908 -5.337 3.247 1.00 0.00 H new ATOM 0 HD22 LEU A 20 4.965 -4.972 4.711 1.00 0.00 H new ATOM 0 HD23 LEU A 20 4.480 -4.281 3.145 1.00 0.00 H new ATOM 289 N PHE A 21 7.731 -0.401 3.044 1.00 0.00 N ATOM 290 CA PHE A 21 9.080 -0.328 2.511 1.00 0.00 C ATOM 291 C PHE A 21 9.793 0.936 2.993 1.00 0.00 C ATOM 292 O PHE A 21 11.020 1.019 2.946 1.00 0.00 O ATOM 293 CB PHE A 21 8.957 -0.281 0.987 1.00 0.00 C ATOM 294 CG PHE A 21 9.440 -1.551 0.283 1.00 0.00 C ATOM 295 CD1 PHE A 21 10.744 -1.671 -0.085 1.00 0.00 C ATOM 296 CD2 PHE A 21 8.566 -2.560 0.027 1.00 0.00 C ATOM 297 CE1 PHE A 21 11.192 -2.850 -0.738 1.00 0.00 C ATOM 298 CE2 PHE A 21 9.013 -3.739 -0.626 1.00 0.00 C ATOM 299 CZ PHE A 21 10.317 -3.859 -0.995 1.00 0.00 C ATOM 0 H PHE A 21 7.001 -0.100 2.398 1.00 0.00 H new ATOM 0 HA PHE A 21 9.659 -1.189 2.846 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.914 -0.106 0.722 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.528 0.569 0.613 1.00 0.00 H new ATOM 0 HD1 PHE A 21 11.439 -0.870 0.119 1.00 0.00 H new ATOM 0 HD2 PHE A 21 7.531 -2.465 0.320 1.00 0.00 H new ATOM 0 HE1 PHE A 21 12.227 -2.945 -1.030 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.318 -4.540 -0.830 1.00 0.00 H new ATOM 0 HZ PHE A 21 10.657 -4.755 -1.492 1.00 0.00 H new ATOM 308 N LYS A 22 8.994 1.891 3.446 1.00 0.00 N ATOM 309 CA LYS A 22 9.533 3.148 3.937 1.00 0.00 C ATOM 310 C LYS A 22 10.699 2.863 4.885 1.00 0.00 C ATOM 311 O LYS A 22 11.586 3.699 5.053 1.00 0.00 O ATOM 312 CB LYS A 22 8.425 3.998 4.562 1.00 0.00 C ATOM 313 CG LYS A 22 8.333 3.756 6.071 1.00 0.00 C ATOM 314 CD LYS A 22 7.946 2.306 6.370 1.00 0.00 C ATOM 315 CE LYS A 22 6.746 2.244 7.318 1.00 0.00 C ATOM 316 NZ LYS A 22 7.143 2.653 8.684 1.00 0.00 N ATOM 0 H LYS A 22 7.977 1.820 3.483 1.00 0.00 H new ATOM 0 HA LYS A 22 9.930 3.740 3.113 1.00 0.00 H new ATOM 0 HB2 LYS A 22 8.619 5.053 4.371 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.470 3.760 4.093 1.00 0.00 H new ATOM 0 HG2 LYS A 22 9.291 3.985 6.539 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.596 4.430 6.507 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.707 1.790 5.440 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.793 1.784 6.815 1.00 0.00 H new ATOM 0 HE2 LYS A 22 5.953 2.896 6.953 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.343 1.232 7.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 6.317 2.605 9.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.885 2.014 9.036 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 7.506 3.627 8.663 1.00 0.00 H new ATOM 326 N LYS A 23 10.660 1.679 5.480 1.00 0.00 N ATOM 327 CA LYS A 23 11.702 1.274 6.407 1.00 0.00 C ATOM 328 C LYS A 23 12.723 0.404 5.671 1.00 0.00 C ATOM 329 O LYS A 23 13.912 0.435 5.984 1.00 0.00 O ATOM 330 CB LYS A 23 11.092 0.599 7.638 1.00 0.00 C ATOM 331 CG LYS A 23 10.172 -0.554 7.231 1.00 0.00 C ATOM 332 CD LYS A 23 10.523 -1.831 7.997 1.00 0.00 C ATOM 333 CE LYS A 23 9.769 -1.898 9.326 1.00 0.00 C ATOM 334 NZ LYS A 23 9.866 -3.255 9.909 1.00 0.00 N ATOM 0 H LYS A 23 9.923 0.988 5.338 1.00 0.00 H new ATOM 0 HA LYS A 23 12.237 2.146 6.783 1.00 0.00 H new ATOM 0 HB2 LYS A 23 11.887 0.225 8.283 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.529 1.331 8.217 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.134 -0.282 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 23 10.259 -0.733 6.159 1.00 0.00 H new ATOM 0 HD2 LYS A 23 10.276 -2.702 7.391 1.00 0.00 H new ATOM 0 HD3 LYS A 23 11.597 -1.865 8.182 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.180 -1.167 10.022 1.00 0.00 H new ATOM 0 HE3 LYS A 23 8.722 -1.636 9.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 9.349 -3.283 10.811 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 9.452 -3.946 9.251 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.865 -3.491 10.075 1.00 0.00 H new ATOM 344 N TRP A 24 12.220 -0.354 4.708 1.00 0.00 N ATOM 345 CA TRP A 24 13.074 -1.233 3.924 1.00 0.00 C ATOM 346 C TRP A 24 14.030 -0.359 3.110 1.00 0.00 C ATOM 347 O TRP A 24 13.594 0.442 2.285 1.00 0.00 O ATOM 348 CB TRP A 24 12.238 -2.176 3.056 1.00 0.00 C ATOM 349 CG TRP A 24 11.417 -3.192 3.852 1.00 0.00 C ATOM 350 CD1 TRP A 24 11.176 -3.206 5.171 1.00 0.00 C ATOM 351 CD2 TRP A 24 10.731 -4.346 3.325 1.00 0.00 C ATOM 352 NE1 TRP A 24 10.389 -4.281 5.530 1.00 0.00 N ATOM 353 CE2 TRP A 24 10.110 -4.997 4.371 1.00 0.00 C ATOM 354 CE3 TRP A 24 10.638 -4.825 2.006 1.00 0.00 C ATOM 355 CZ2 TRP A 24 9.353 -6.163 4.208 1.00 0.00 C ATOM 356 CZ3 TRP A 24 9.878 -5.992 1.860 1.00 0.00 C ATOM 357 CH2 TRP A 24 9.247 -6.659 2.904 1.00 0.00 C ATOM 0 H TRP A 24 11.233 -0.378 4.452 1.00 0.00 H new ATOM 0 HA TRP A 24 13.663 -1.881 4.573 1.00 0.00 H new ATOM 0 HB2 TRP A 24 11.563 -1.583 2.439 1.00 0.00 H new ATOM 0 HB3 TRP A 24 12.901 -2.712 2.377 1.00 0.00 H new ATOM 0 HD1 TRP A 24 11.551 -2.468 5.865 1.00 0.00 H new ATOM 0 HE1 TRP A 24 10.071 -4.509 6.472 1.00 0.00 H new ATOM 0 HE3 TRP A 24 11.115 -4.332 1.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 8.876 -6.653 5.044 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 9.775 -6.403 0.867 1.00 0.00 H new ATOM 0 HH2 TRP A 24 8.678 -7.556 2.709 1.00 0.00 H new ATOM 367 N GLY A 25 15.316 -0.544 3.369 1.00 0.00 N ATOM 368 CA GLY A 25 16.338 0.216 2.670 1.00 0.00 C ATOM 369 C GLY A 25 17.703 -0.462 2.789 1.00 0.00 C ATOM 370 O GLY A 25 18.353 -0.378 3.830 1.00 0.00 O ATOM 0 H GLY A 25 15.674 -1.210 4.054 1.00 0.00 H new ATOM 0 HA2 GLY A 25 16.067 0.315 1.619 1.00 0.00 H new ATOM 0 HA3 GLY A 25 16.392 1.224 3.081 1.00 0.00 H new ATOM 374 N TRP A 26 18.099 -1.119 1.709 1.00 0.00 N ATOM 375 CA TRP A 26 19.376 -1.811 1.679 1.00 0.00 C ATOM 376 C TRP A 26 20.428 -0.888 2.298 1.00 0.00 C ATOM 377 O TRP A 26 21.589 -1.270 2.436 1.00 0.00 O ATOM 378 CB TRP A 26 19.730 -2.249 0.256 1.00 0.00 C ATOM 379 CG TRP A 26 19.928 -1.089 -0.722 1.00 0.00 C ATOM 380 CD1 TRP A 26 19.379 0.133 -0.675 1.00 0.00 C ATOM 381 CD2 TRP A 26 20.760 -1.091 -1.901 1.00 0.00 C ATOM 382 NE1 TRP A 26 19.794 0.915 -1.734 1.00 0.00 N ATOM 383 CE2 TRP A 26 20.661 0.147 -2.503 1.00 0.00 C ATOM 384 CE3 TRP A 26 21.570 -2.106 -2.442 1.00 0.00 C ATOM 385 CZ2 TRP A 26 21.346 0.486 -3.676 1.00 0.00 C ATOM 386 CZ3 TRP A 26 22.247 -1.751 -3.614 1.00 0.00 C ATOM 387 CH2 TRP A 26 22.158 -0.510 -4.233 1.00 0.00 C ATOM 0 H TRP A 26 17.557 -1.187 0.847 1.00 0.00 H new ATOM 0 HA TRP A 26 19.330 -2.730 2.264 1.00 0.00 H new ATOM 0 HB2 TRP A 26 20.642 -2.844 0.287 1.00 0.00 H new ATOM 0 HB3 TRP A 26 18.939 -2.897 -0.121 1.00 0.00 H new ATOM 0 HD1 TRP A 26 18.698 0.464 0.095 1.00 0.00 H new ATOM 0 HE1 TRP A 26 19.516 1.879 -1.918 1.00 0.00 H new ATOM 0 HE3 TRP A 26 21.662 -3.082 -1.989 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 21.253 1.463 -4.127 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 22.884 -2.494 -4.070 1.00 0.00 H new ATOM 0 HH2 TRP A 26 22.712 -0.315 -5.139 1.00 0.00 H new TER 397 TRP A 26