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 Single : A 1 LYS N :NH3+ 158:sc= -0.0459 (180deg=-0.295) 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 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0102 X(o=-0.01,f=-0.39) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.00696 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.187 K(o=-0.19,f=-2!) USER MOD Single : A 18 LYS NZ :NH3+ -172:sc= -1.35! (180deg=-1.73!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -169:sc= -0.0021 (180deg=-0.074) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -9.390 14.331 2.568 1.00 0.00 N ATOM 2 CA LYS A 1 -7.957 14.409 2.792 1.00 0.00 C ATOM 3 C LYS A 1 -7.588 13.556 4.008 1.00 0.00 C ATOM 4 O LYS A 1 -7.053 14.068 4.991 1.00 0.00 O ATOM 5 CB LYS A 1 -7.512 15.869 2.908 1.00 0.00 C ATOM 6 CG LYS A 1 -8.067 16.513 4.180 1.00 0.00 C ATOM 7 CD LYS A 1 -8.533 17.945 3.911 1.00 0.00 C ATOM 8 CE LYS A 1 -7.617 18.958 4.601 1.00 0.00 C ATOM 9 NZ LYS A 1 -8.411 20.061 5.187 1.00 0.00 N ATOM 0 H1 LYS A 1 -9.701 15.157 2.017 1.00 0.00 H new ATOM 0 H2 LYS A 1 -9.612 13.461 2.043 1.00 0.00 H new ATOM 0 H3 LYS A 1 -9.884 14.319 3.483 1.00 0.00 H new ATOM 0 HA LYS A 1 -7.415 14.001 1.939 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -6.423 15.921 2.915 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -7.852 16.427 2.036 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -8.900 15.921 4.558 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -7.300 16.516 4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -8.544 18.132 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -9.555 18.072 4.267 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -7.040 18.462 5.382 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -6.902 19.359 3.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -7.774 20.739 5.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -8.942 20.544 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -9.076 19.676 5.888 1.00 0.00 H new ATOM 19 N SER A 2 -7.889 12.270 3.901 1.00 0.00 N ATOM 20 CA SER A 2 -7.595 11.341 4.979 1.00 0.00 C ATOM 21 C SER A 2 -6.318 10.560 4.664 1.00 0.00 C ATOM 22 O SER A 2 -5.871 10.531 3.518 1.00 0.00 O ATOM 23 CB SER A 2 -8.763 10.380 5.210 1.00 0.00 C ATOM 24 OG SER A 2 -8.872 9.991 6.577 1.00 0.00 O ATOM 0 H SER A 2 -8.333 11.850 3.085 1.00 0.00 H new ATOM 0 HA SER A 2 -7.445 11.914 5.894 1.00 0.00 H new ATOM 0 HB2 SER A 2 -9.691 10.855 4.893 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.631 9.493 4.590 1.00 0.00 H new ATOM 0 HG SER A 2 -9.630 9.379 6.684 1.00 0.00 H new ATOM 29 N SER A 3 -5.767 9.946 5.700 1.00 0.00 N ATOM 30 CA SER A 3 -4.550 9.167 5.548 1.00 0.00 C ATOM 31 C SER A 3 -4.849 7.682 5.764 1.00 0.00 C ATOM 32 O SER A 3 -4.542 7.130 6.820 1.00 0.00 O ATOM 33 CB SER A 3 -3.469 9.638 6.523 1.00 0.00 C ATOM 34 OG SER A 3 -2.158 9.416 6.012 1.00 0.00 O ATOM 0 H SER A 3 -6.141 9.972 6.649 1.00 0.00 H new ATOM 0 HA SER A 3 -4.175 9.312 4.535 1.00 0.00 H new ATOM 0 HB2 SER A 3 -3.603 10.700 6.728 1.00 0.00 H new ATOM 0 HB3 SER A 3 -3.582 9.113 7.472 1.00 0.00 H new ATOM 0 HG SER A 3 -1.496 9.731 6.662 1.00 0.00 H new ATOM 39 N ALA A 4 -5.447 7.077 4.748 1.00 0.00 N ATOM 40 CA ALA A 4 -5.791 5.667 4.814 1.00 0.00 C ATOM 41 C ALA A 4 -6.413 5.236 3.484 1.00 0.00 C ATOM 42 O ALA A 4 -5.866 4.381 2.787 1.00 0.00 O ATOM 43 CB ALA A 4 -6.727 5.424 6.000 1.00 0.00 C ATOM 0 H ALA A 4 -5.702 7.538 3.874 1.00 0.00 H new ATOM 0 HA ALA A 4 -4.899 5.062 4.973 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -6.985 4.366 6.049 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -6.229 5.719 6.923 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -7.635 6.013 5.873 1.00 0.00 H new ATOM 49 N TYR A 5 -7.545 5.846 3.171 1.00 0.00 N ATOM 50 CA TYR A 5 -8.247 5.537 1.936 1.00 0.00 C ATOM 51 C TYR A 5 -8.181 4.039 1.630 1.00 0.00 C ATOM 52 O TYR A 5 -7.352 3.600 0.836 1.00 0.00 O ATOM 53 CB TYR A 5 -7.517 6.304 0.832 1.00 0.00 C ATOM 54 CG TYR A 5 -8.263 7.545 0.339 1.00 0.00 C ATOM 55 CD1 TYR A 5 -8.703 8.490 1.243 1.00 0.00 C ATOM 56 CD2 TYR A 5 -8.494 7.720 -1.010 1.00 0.00 C ATOM 57 CE1 TYR A 5 -9.405 9.658 0.779 1.00 0.00 C ATOM 58 CE2 TYR A 5 -9.196 8.888 -1.474 1.00 0.00 C ATOM 59 CZ TYR A 5 -9.617 9.800 -0.556 1.00 0.00 C ATOM 60 OH TYR A 5 -10.280 10.904 -0.995 1.00 0.00 O ATOM 0 H TYR A 5 -7.995 6.554 3.751 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.298 5.815 2.012 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -6.536 6.605 1.200 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -7.349 5.634 -0.012 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -8.521 8.353 2.299 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -8.148 6.981 -1.718 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -9.755 10.405 1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.384 9.037 -2.527 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.358 10.872 -1.971 1.00 0.00 H new ATOM 69 N SER A 6 -9.067 3.296 2.276 1.00 0.00 N ATOM 70 CA SER A 6 -9.121 1.857 2.084 1.00 0.00 C ATOM 71 C SER A 6 -7.753 1.238 2.380 1.00 0.00 C ATOM 72 O SER A 6 -6.756 1.950 2.489 1.00 0.00 O ATOM 73 CB SER A 6 -9.563 1.508 0.661 1.00 0.00 C ATOM 74 OG SER A 6 -10.809 2.113 0.326 1.00 0.00 O ATOM 0 H SER A 6 -9.754 3.664 2.934 1.00 0.00 H new ATOM 0 HA SER A 6 -9.857 1.447 2.776 1.00 0.00 H new ATOM 0 HB2 SER A 6 -8.800 1.834 -0.046 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.647 0.426 0.563 1.00 0.00 H new ATOM 0 HG SER A 6 -11.056 1.868 -0.590 1.00 0.00 H new ATOM 79 N LEU A 7 -7.750 -0.081 2.502 1.00 0.00 N ATOM 80 CA LEU A 7 -6.521 -0.804 2.784 1.00 0.00 C ATOM 81 C LEU A 7 -6.518 -2.120 2.004 1.00 0.00 C ATOM 82 O LEU A 7 -5.542 -2.442 1.328 1.00 0.00 O ATOM 83 CB LEU A 7 -6.340 -0.984 4.293 1.00 0.00 C ATOM 84 CG LEU A 7 -7.586 -1.413 5.072 1.00 0.00 C ATOM 85 CD1 LEU A 7 -7.406 -2.810 5.668 1.00 0.00 C ATOM 86 CD2 LEU A 7 -7.948 -0.377 6.139 1.00 0.00 C ATOM 0 H LEU A 7 -8.579 -0.668 2.411 1.00 0.00 H new ATOM 0 HA LEU A 7 -5.657 -0.231 2.448 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -5.559 -1.726 4.459 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -5.981 -0.043 4.711 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.423 -1.466 4.376 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -8.305 -3.090 6.216 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -7.231 -3.528 4.867 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.553 -2.809 6.347 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.837 -0.705 6.678 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -7.118 -0.269 6.838 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.147 0.583 5.662 1.00 0.00 H new ATOM 97 N GLN A 8 -7.620 -2.845 2.122 1.00 0.00 N ATOM 98 CA GLN A 8 -7.757 -4.118 1.437 1.00 0.00 C ATOM 99 C GLN A 8 -9.031 -4.131 0.589 1.00 0.00 C ATOM 100 O GLN A 8 -10.081 -3.674 1.036 1.00 0.00 O ATOM 101 CB GLN A 8 -7.748 -5.281 2.431 1.00 0.00 C ATOM 102 CG GLN A 8 -6.911 -6.448 1.903 1.00 0.00 C ATOM 103 CD GLN A 8 -7.788 -7.672 1.630 1.00 0.00 C ATOM 104 OE1 GLN A 8 -8.810 -7.600 0.968 1.00 0.00 O ATOM 105 NE2 GLN A 8 -7.332 -8.796 2.174 1.00 0.00 N ATOM 0 H GLN A 8 -8.428 -2.574 2.683 1.00 0.00 H new ATOM 0 HA GLN A 8 -6.901 -4.244 0.774 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -7.346 -4.944 3.387 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -8.769 -5.615 2.614 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.401 -6.150 0.987 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.139 -6.704 2.628 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.469 -8.786 2.717 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -7.845 -9.668 2.048 1.00 0.00 H new ATOM 112 N MET A 9 -8.894 -4.659 -0.618 1.00 0.00 N ATOM 113 CA MET A 9 -10.022 -4.738 -1.532 1.00 0.00 C ATOM 114 C MET A 9 -9.719 -5.683 -2.696 1.00 0.00 C ATOM 115 O MET A 9 -10.556 -6.505 -3.067 1.00 0.00 O ATOM 116 CB MET A 9 -10.337 -3.343 -2.075 1.00 0.00 C ATOM 117 CG MET A 9 -9.084 -2.685 -2.657 1.00 0.00 C ATOM 118 SD MET A 9 -9.190 -0.912 -2.487 1.00 0.00 S ATOM 119 CE MET A 9 -7.591 -0.573 -1.770 1.00 0.00 C ATOM 0 H MET A 9 -8.020 -5.036 -0.985 1.00 0.00 H new ATOM 0 HA MET A 9 -10.881 -5.128 -0.987 1.00 0.00 H new ATOM 0 HB2 MET A 9 -11.106 -3.413 -2.844 1.00 0.00 H new ATOM 0 HB3 MET A 9 -10.741 -2.721 -1.277 1.00 0.00 H new ATOM 0 HG2 MET A 9 -8.197 -3.055 -2.143 1.00 0.00 H new ATOM 0 HG3 MET A 9 -8.978 -2.952 -3.708 1.00 0.00 H new ATOM 0 HE1 MET A 9 -7.489 0.498 -1.597 1.00 0.00 H new ATOM 0 HE2 MET A 9 -7.497 -1.104 -0.823 1.00 0.00 H new ATOM 0 HE3 MET A 9 -6.809 -0.906 -2.452 1.00 0.00 H new ATOM 127 N GLY A 10 -8.520 -5.535 -3.240 1.00 0.00 N ATOM 128 CA GLY A 10 -8.096 -6.366 -4.355 1.00 0.00 C ATOM 129 C GLY A 10 -7.130 -7.456 -3.889 1.00 0.00 C ATOM 130 O GLY A 10 -7.558 -8.519 -3.438 1.00 0.00 O ATOM 0 H GLY A 10 -7.829 -4.852 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.967 -6.823 -4.824 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -7.614 -5.747 -5.112 1.00 0.00 H new ATOM 134 N ALA A 11 -5.846 -7.158 -4.015 1.00 0.00 N ATOM 135 CA ALA A 11 -4.816 -8.100 -3.613 1.00 0.00 C ATOM 136 C ALA A 11 -3.480 -7.685 -4.234 1.00 0.00 C ATOM 137 O ALA A 11 -2.440 -7.749 -3.580 1.00 0.00 O ATOM 138 CB ALA A 11 -5.232 -9.516 -4.017 1.00 0.00 C ATOM 0 H ALA A 11 -5.495 -6.277 -4.390 1.00 0.00 H new ATOM 0 HA ALA A 11 -4.692 -8.093 -2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -4.459 -10.222 -3.715 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -6.170 -9.774 -3.526 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -5.364 -9.562 -5.098 1.00 0.00 H new ATOM 144 N THR A 12 -3.552 -7.271 -5.491 1.00 0.00 N ATOM 145 CA THR A 12 -2.362 -6.845 -6.208 1.00 0.00 C ATOM 146 C THR A 12 -1.888 -5.484 -5.695 1.00 0.00 C ATOM 147 O THR A 12 -0.708 -5.305 -5.399 1.00 0.00 O ATOM 148 CB THR A 12 -2.683 -6.853 -7.704 1.00 0.00 C ATOM 149 OG1 THR A 12 -3.456 -8.036 -7.886 1.00 0.00 O ATOM 150 CG2 THR A 12 -1.442 -7.081 -8.568 1.00 0.00 C ATOM 0 H THR A 12 -4.416 -7.222 -6.031 1.00 0.00 H new ATOM 0 HA THR A 12 -1.531 -7.529 -6.036 1.00 0.00 H new ATOM 0 HB THR A 12 -3.148 -5.907 -7.981 1.00 0.00 H new ATOM 0 HG1 THR A 12 -3.709 -8.119 -8.829 1.00 0.00 H new ATOM 0 HG21 THR A 12 -1.726 -7.078 -9.620 1.00 0.00 H new ATOM 0 HG22 THR A 12 -0.720 -6.286 -8.384 1.00 0.00 H new ATOM 0 HG23 THR A 12 -0.995 -8.043 -8.316 1.00 0.00 H new ATOM 158 N ALA A 13 -2.833 -4.559 -5.606 1.00 0.00 N ATOM 159 CA ALA A 13 -2.527 -3.220 -5.135 1.00 0.00 C ATOM 160 C ALA A 13 -1.600 -3.310 -3.920 1.00 0.00 C ATOM 161 O ALA A 13 -0.642 -2.547 -3.807 1.00 0.00 O ATOM 162 CB ALA A 13 -3.828 -2.479 -4.821 1.00 0.00 C ATOM 0 H ALA A 13 -3.811 -4.711 -5.852 1.00 0.00 H new ATOM 0 HA ALA A 13 -2.006 -2.652 -5.906 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -3.598 -1.474 -4.467 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -4.438 -2.416 -5.722 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -4.377 -3.018 -4.049 1.00 0.00 H new ATOM 168 N ILE A 14 -1.918 -4.250 -3.042 1.00 0.00 N ATOM 169 CA ILE A 14 -1.127 -4.451 -1.840 1.00 0.00 C ATOM 170 C ILE A 14 0.359 -4.351 -2.191 1.00 0.00 C ATOM 171 O ILE A 14 1.093 -3.572 -1.585 1.00 0.00 O ATOM 172 CB ILE A 14 -1.511 -5.765 -1.159 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.833 -5.625 -0.402 1.00 0.00 C ATOM 174 CG2 ILE A 14 -0.383 -6.264 -0.254 1.00 0.00 C ATOM 175 CD1 ILE A 14 -3.998 -6.180 -1.225 1.00 0.00 C ATOM 0 H ILE A 14 -2.713 -4.881 -3.139 1.00 0.00 H new ATOM 0 HA ILE A 14 -1.336 -3.669 -1.111 1.00 0.00 H new ATOM 0 HB ILE A 14 -1.661 -6.519 -1.932 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.770 -6.155 0.548 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.014 -4.575 -0.170 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.682 -7.200 0.218 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.515 -6.429 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.177 -5.519 0.515 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.926 -6.068 -0.664 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.074 -5.632 -2.164 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.825 -7.236 -1.434 1.00 0.00 H new ATOM 186 N LYS A 15 0.758 -5.151 -3.170 1.00 0.00 N ATOM 187 CA LYS A 15 2.143 -5.163 -3.609 1.00 0.00 C ATOM 188 C LYS A 15 2.641 -3.722 -3.751 1.00 0.00 C ATOM 189 O LYS A 15 3.759 -3.406 -3.349 1.00 0.00 O ATOM 190 CB LYS A 15 2.294 -5.995 -4.884 1.00 0.00 C ATOM 191 CG LYS A 15 3.467 -5.494 -5.729 1.00 0.00 C ATOM 192 CD LYS A 15 3.009 -4.427 -6.726 1.00 0.00 C ATOM 193 CE LYS A 15 3.966 -4.341 -7.915 1.00 0.00 C ATOM 194 NZ LYS A 15 3.298 -3.705 -9.073 1.00 0.00 N ATOM 0 H LYS A 15 0.146 -5.795 -3.671 1.00 0.00 H new ATOM 0 HA LYS A 15 2.775 -5.647 -2.864 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.450 -7.042 -4.623 1.00 0.00 H new ATOM 0 HB3 LYS A 15 1.374 -5.945 -5.466 1.00 0.00 H new ATOM 0 HG2 LYS A 15 4.238 -5.082 -5.079 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.916 -6.330 -6.266 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.005 -4.661 -7.079 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.954 -3.459 -6.228 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.850 -3.767 -7.637 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.307 -5.340 -8.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 3.962 -3.654 -9.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.468 -4.268 -9.348 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.994 -2.745 -8.814 1.00 0.00 H new ATOM 204 N GLN A 16 1.786 -2.889 -4.324 1.00 0.00 N ATOM 205 CA GLN A 16 2.124 -1.490 -4.524 1.00 0.00 C ATOM 206 C GLN A 16 2.520 -0.844 -3.195 1.00 0.00 C ATOM 207 O GLN A 16 3.498 -0.101 -3.128 1.00 0.00 O ATOM 208 CB GLN A 16 0.966 -0.734 -5.177 1.00 0.00 C ATOM 209 CG GLN A 16 0.232 0.137 -4.155 1.00 0.00 C ATOM 210 CD GLN A 16 -0.953 0.858 -4.798 1.00 0.00 C ATOM 211 OE1 GLN A 16 -2.082 0.396 -4.774 1.00 0.00 O ATOM 212 NE2 GLN A 16 -0.635 2.014 -5.374 1.00 0.00 N ATOM 0 H GLN A 16 0.859 -3.156 -4.656 1.00 0.00 H new ATOM 0 HA GLN A 16 2.977 -1.436 -5.200 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.345 -0.110 -5.986 1.00 0.00 H new ATOM 0 HB3 GLN A 16 0.269 -1.444 -5.622 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.119 -0.483 -3.330 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.922 0.868 -3.733 1.00 0.00 H new ATOM 0 HE21 GLN A 16 0.330 2.343 -5.358 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -1.356 2.571 -5.832 1.00 0.00 H new ATOM 219 N VAL A 17 1.740 -1.151 -2.169 1.00 0.00 N ATOM 220 CA VAL A 17 1.996 -0.610 -0.844 1.00 0.00 C ATOM 221 C VAL A 17 3.437 -0.927 -0.440 1.00 0.00 C ATOM 222 O VAL A 17 4.079 -0.137 0.251 1.00 0.00 O ATOM 223 CB VAL A 17 0.964 -1.147 0.149 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.352 -2.542 0.643 1.00 0.00 C ATOM 225 CG2 VAL A 17 0.780 -0.181 1.322 1.00 0.00 C ATOM 0 H VAL A 17 0.930 -1.768 -2.228 1.00 0.00 H new ATOM 0 HA VAL A 17 1.890 0.475 -0.846 1.00 0.00 H new ATOM 0 HB VAL A 17 0.009 -1.230 -0.371 1.00 0.00 H new ATOM 0 HG11 VAL A 17 0.602 -2.900 1.348 1.00 0.00 H new ATOM 0 HG12 VAL A 17 1.409 -3.225 -0.204 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.322 -2.496 1.138 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.041 -0.585 2.014 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.730 -0.053 1.840 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.437 0.784 0.948 1.00 0.00 H new ATOM 235 N LYS A 18 3.903 -2.083 -0.886 1.00 0.00 N ATOM 236 CA LYS A 18 5.256 -2.515 -0.578 1.00 0.00 C ATOM 237 C LYS A 18 6.253 -1.555 -1.232 1.00 0.00 C ATOM 238 O LYS A 18 7.297 -1.253 -0.657 1.00 0.00 O ATOM 239 CB LYS A 18 5.457 -3.978 -0.980 1.00 0.00 C ATOM 240 CG LYS A 18 6.814 -4.180 -1.657 1.00 0.00 C ATOM 241 CD LYS A 18 6.733 -3.872 -3.153 1.00 0.00 C ATOM 242 CE LYS A 18 6.503 -5.149 -3.963 1.00 0.00 C ATOM 243 NZ LYS A 18 6.496 -4.849 -5.412 1.00 0.00 N ATOM 0 H LYS A 18 3.368 -2.735 -1.459 1.00 0.00 H new ATOM 0 HA LYS A 18 5.433 -2.477 0.497 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.389 -4.614 -0.097 1.00 0.00 H new ATOM 0 HB3 LYS A 18 4.660 -4.286 -1.657 1.00 0.00 H new ATOM 0 HG2 LYS A 18 7.557 -3.534 -1.189 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.147 -5.207 -1.511 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.922 -3.168 -3.340 1.00 0.00 H new ATOM 0 HD3 LYS A 18 7.655 -3.391 -3.479 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.285 -5.874 -3.740 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.555 -5.604 -3.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 6.205 -5.696 -5.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.828 -4.076 -5.603 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.450 -4.564 -5.712 1.00 0.00 H new ATOM 253 N LYS A 19 5.895 -1.103 -2.424 1.00 0.00 N ATOM 254 CA LYS A 19 6.746 -0.185 -3.163 1.00 0.00 C ATOM 255 C LYS A 19 6.806 1.153 -2.423 1.00 0.00 C ATOM 256 O LYS A 19 7.701 1.961 -2.665 1.00 0.00 O ATOM 257 CB LYS A 19 6.273 -0.065 -4.613 1.00 0.00 C ATOM 258 CG LYS A 19 6.279 1.395 -5.073 1.00 0.00 C ATOM 259 CD LYS A 19 5.072 2.150 -4.513 1.00 0.00 C ATOM 260 CE LYS A 19 3.982 2.307 -5.576 1.00 0.00 C ATOM 261 NZ LYS A 19 4.289 3.448 -6.468 1.00 0.00 N ATOM 0 H LYS A 19 5.027 -1.355 -2.897 1.00 0.00 H new ATOM 0 HA LYS A 19 7.765 -0.568 -3.216 1.00 0.00 H new ATOM 0 HB2 LYS A 19 6.920 -0.657 -5.260 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.268 -0.475 -4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.199 1.879 -4.746 1.00 0.00 H new ATOM 0 HG3 LYS A 19 6.266 1.437 -6.162 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.671 1.615 -3.652 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.385 3.133 -4.160 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.902 1.391 -6.162 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.016 2.463 -5.095 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.540 3.541 -7.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.343 4.322 -5.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.201 3.284 -6.941 1.00 0.00 H new ATOM 271 N LEU A 20 5.842 1.346 -1.536 1.00 0.00 N ATOM 272 CA LEU A 20 5.774 2.572 -0.758 1.00 0.00 C ATOM 273 C LEU A 20 6.573 2.397 0.534 1.00 0.00 C ATOM 274 O LEU A 20 6.931 3.378 1.184 1.00 0.00 O ATOM 275 CB LEU A 20 4.317 2.982 -0.529 1.00 0.00 C ATOM 276 CG LEU A 20 3.792 2.824 0.899 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.455 3.832 1.840 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.266 2.922 0.937 1.00 0.00 C ATOM 0 H LEU A 20 5.101 0.674 -1.338 1.00 0.00 H new ATOM 0 HA LEU A 20 6.231 3.396 -1.306 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.204 4.025 -0.823 1.00 0.00 H new ATOM 0 HB3 LEU A 20 3.686 2.393 -1.194 1.00 0.00 H new ATOM 0 HG LEU A 20 4.059 1.828 1.253 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.065 3.699 2.849 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.533 3.672 1.844 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.240 4.845 1.498 1.00 0.00 H new ATOM 0 HD21 LEU A 20 1.919 2.806 1.964 1.00 0.00 H new ATOM 0 HD22 LEU A 20 1.954 3.895 0.556 1.00 0.00 H new ATOM 0 HD23 LEU A 20 1.835 2.135 0.318 1.00 0.00 H new ATOM 289 N PHE A 21 6.831 1.141 0.867 1.00 0.00 N ATOM 290 CA PHE A 21 7.582 0.825 2.070 1.00 0.00 C ATOM 291 C PHE A 21 9.043 1.260 1.935 1.00 0.00 C ATOM 292 O PHE A 21 9.758 1.365 2.930 1.00 0.00 O ATOM 293 CB PHE A 21 7.529 -0.695 2.244 1.00 0.00 C ATOM 294 CG PHE A 21 7.016 -1.145 3.613 1.00 0.00 C ATOM 295 CD1 PHE A 21 5.687 -1.086 3.895 1.00 0.00 C ATOM 296 CD2 PHE A 21 7.889 -1.607 4.548 1.00 0.00 C ATOM 297 CE1 PHE A 21 5.211 -1.505 5.165 1.00 0.00 C ATOM 298 CE2 PHE A 21 7.413 -2.025 5.819 1.00 0.00 C ATOM 299 CZ PHE A 21 6.084 -1.966 6.101 1.00 0.00 C ATOM 0 H PHE A 21 6.533 0.330 0.325 1.00 0.00 H new ATOM 0 HA PHE A 21 7.153 1.348 2.925 1.00 0.00 H new ATOM 0 HB2 PHE A 21 6.888 -1.117 1.470 1.00 0.00 H new ATOM 0 HB3 PHE A 21 8.528 -1.104 2.089 1.00 0.00 H new ATOM 0 HD1 PHE A 21 4.993 -0.720 3.152 1.00 0.00 H new ATOM 0 HD2 PHE A 21 8.944 -1.656 4.324 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.155 -1.458 5.388 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.107 -2.390 6.562 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.722 -2.285 7.067 1.00 0.00 H new ATOM 308 N LYS A 22 9.442 1.501 0.694 1.00 0.00 N ATOM 309 CA LYS A 22 10.805 1.922 0.416 1.00 0.00 C ATOM 310 C LYS A 22 11.215 3.002 1.418 1.00 0.00 C ATOM 311 O LYS A 22 12.338 2.994 1.921 1.00 0.00 O ATOM 312 CB LYS A 22 10.945 2.353 -1.046 1.00 0.00 C ATOM 313 CG LYS A 22 10.575 3.827 -1.219 1.00 0.00 C ATOM 314 CD LYS A 22 9.057 4.019 -1.193 1.00 0.00 C ATOM 315 CE LYS A 22 8.689 5.418 -0.696 1.00 0.00 C ATOM 316 NZ LYS A 22 7.615 6.000 -1.531 1.00 0.00 N ATOM 0 H LYS A 22 8.846 1.413 -0.129 1.00 0.00 H new ATOM 0 HA LYS A 22 11.495 1.089 0.546 1.00 0.00 H new ATOM 0 HB2 LYS A 22 11.969 2.189 -1.381 1.00 0.00 H new ATOM 0 HB3 LYS A 22 10.302 1.736 -1.674 1.00 0.00 H new ATOM 0 HG2 LYS A 22 11.033 4.416 -0.425 1.00 0.00 H new ATOM 0 HG3 LYS A 22 10.976 4.198 -2.162 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.650 3.866 -2.193 1.00 0.00 H new ATOM 0 HD3 LYS A 22 8.603 3.268 -0.546 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.363 5.367 0.343 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.568 6.062 -0.723 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.506 7.009 -1.303 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.862 5.897 -2.536 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 6.721 5.504 -1.342 1.00 0.00 H new ATOM 326 N LYS A 23 10.283 3.907 1.679 1.00 0.00 N ATOM 327 CA LYS A 23 10.534 4.992 2.612 1.00 0.00 C ATOM 328 C LYS A 23 10.330 4.487 4.042 1.00 0.00 C ATOM 329 O LYS A 23 11.162 4.728 4.914 1.00 0.00 O ATOM 330 CB LYS A 23 9.675 6.209 2.261 1.00 0.00 C ATOM 331 CG LYS A 23 8.198 5.943 2.559 1.00 0.00 C ATOM 332 CD LYS A 23 7.301 6.933 1.815 1.00 0.00 C ATOM 333 CE LYS A 23 6.288 7.576 2.764 1.00 0.00 C ATOM 334 NZ LYS A 23 5.666 8.761 2.132 1.00 0.00 N ATOM 0 H LYS A 23 9.353 3.911 1.260 1.00 0.00 H new ATOM 0 HA LYS A 23 11.568 5.328 2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.014 7.074 2.830 1.00 0.00 H new ATOM 0 HB3 LYS A 23 9.798 6.453 1.206 1.00 0.00 H new ATOM 0 HG2 LYS A 23 7.942 4.925 2.267 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.020 6.021 3.632 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.913 7.707 1.352 1.00 0.00 H new ATOM 0 HD3 LYS A 23 6.775 6.419 1.010 1.00 0.00 H new ATOM 0 HE2 LYS A 23 5.518 6.851 3.029 1.00 0.00 H new ATOM 0 HE3 LYS A 23 6.783 7.868 3.690 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.981 9.186 2.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 6.402 9.458 1.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.177 8.473 1.261 1.00 0.00 H new ATOM 344 N TRP A 24 9.217 3.795 4.238 1.00 0.00 N ATOM 345 CA TRP A 24 8.893 3.255 5.547 1.00 0.00 C ATOM 346 C TRP A 24 10.053 2.360 5.990 1.00 0.00 C ATOM 347 O TRP A 24 10.730 1.757 5.157 1.00 0.00 O ATOM 348 CB TRP A 24 7.550 2.521 5.519 1.00 0.00 C ATOM 349 CG TRP A 24 6.350 3.431 5.248 1.00 0.00 C ATOM 350 CD1 TRP A 24 6.327 4.769 5.185 1.00 0.00 C ATOM 351 CD2 TRP A 24 4.991 3.011 5.002 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.057 5.241 4.919 1.00 0.00 N ATOM 353 CE2 TRP A 24 4.220 4.138 4.804 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.432 1.722 4.949 1.00 0.00 C ATOM 355 CZ2 TRP A 24 2.845 4.089 4.539 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.058 1.690 4.684 1.00 0.00 C ATOM 357 CH2 TRP A 24 2.268 2.815 4.482 1.00 0.00 C ATOM 0 H TRP A 24 8.529 3.596 3.512 1.00 0.00 H new ATOM 0 HA TRP A 24 8.773 4.056 6.276 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.586 1.747 4.753 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.403 2.017 6.474 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.193 5.399 5.325 1.00 0.00 H new ATOM 0 HE1 TRP A 24 4.784 6.219 4.824 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.017 0.827 5.101 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.262 4.985 4.387 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 2.579 0.724 4.633 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.212 2.707 4.282 1.00 0.00 H new ATOM 367 N GLY A 25 10.247 2.301 7.299 1.00 0.00 N ATOM 368 CA GLY A 25 11.314 1.491 7.862 1.00 0.00 C ATOM 369 C GLY A 25 10.771 0.162 8.389 1.00 0.00 C ATOM 370 O GLY A 25 10.577 -0.781 7.624 1.00 0.00 O ATOM 0 H GLY A 25 9.683 2.801 7.986 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.073 1.303 7.102 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.801 2.036 8.671 1.00 0.00 H new ATOM 374 N TRP A 26 10.544 0.128 9.694 1.00 0.00 N ATOM 375 CA TRP A 26 10.028 -1.070 10.334 1.00 0.00 C ATOM 376 C TRP A 26 8.913 -0.650 11.294 1.00 0.00 C ATOM 377 O TRP A 26 8.456 -1.452 12.107 1.00 0.00 O ATOM 378 CB TRP A 26 11.150 -1.850 11.024 1.00 0.00 C ATOM 379 CG TRP A 26 11.790 -2.926 10.146 1.00 0.00 C ATOM 380 CD1 TRP A 26 12.447 -2.765 8.989 1.00 0.00 C ATOM 381 CD2 TRP A 26 11.809 -4.346 10.403 1.00 0.00 C ATOM 382 NE1 TRP A 26 12.885 -3.972 8.483 1.00 0.00 N ATOM 383 CE2 TRP A 26 12.484 -4.964 9.371 1.00 0.00 C ATOM 384 CE3 TRP A 26 11.272 -5.084 11.473 1.00 0.00 C ATOM 385 CZ2 TRP A 26 12.687 -6.348 9.307 1.00 0.00 C ATOM 386 CZ3 TRP A 26 11.483 -6.466 11.394 1.00 0.00 C ATOM 387 CH2 TRP A 26 12.160 -7.103 10.362 1.00 0.00 C ATOM 0 H TRP A 26 10.708 0.912 10.326 1.00 0.00 H new ATOM 0 HA TRP A 26 9.611 -1.754 9.594 1.00 0.00 H new ATOM 0 HB2 TRP A 26 11.922 -1.150 11.344 1.00 0.00 H new ATOM 0 HB3 TRP A 26 10.752 -2.319 11.924 1.00 0.00 H new ATOM 0 HD1 TRP A 26 12.613 -1.810 8.512 1.00 0.00 H new ATOM 0 HE1 TRP A 26 13.407 -4.111 7.617 1.00 0.00 H new ATOM 0 HE3 TRP A 26 10.739 -4.622 12.291 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 13.221 -6.808 8.489 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 11.092 -7.080 12.192 1.00 0.00 H new ATOM 0 HH2 TRP A 26 12.279 -8.176 10.373 1.00 0.00 H new TER 397 TRP A 26