USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 0 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 78:sc= 1.26 USER MOD Single : A 18 LYS NZ :NH3+ 175:sc= -0.536 (180deg=-0.732) USER MOD Single : A 20 SER OG : rot -170:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -1.7 X(o=-1.7,f=-1.6!) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -5.234 10.189 10.548 1.00 0.00 N ATOM 2 CA MET A 1 -4.255 9.058 10.448 1.00 0.00 C ATOM 3 C MET A 1 -2.988 9.480 9.610 1.00 0.00 C ATOM 4 O MET A 1 -2.318 10.465 9.968 1.00 0.00 O ATOM 5 CB MET A 1 -4.943 7.819 9.808 1.00 0.00 C ATOM 6 CG MET A 1 -4.690 6.443 10.463 1.00 0.00 C ATOM 7 SD MET A 1 -4.213 5.295 9.154 1.00 0.00 S ATOM 8 CE MET A 1 -5.831 4.856 8.506 1.00 0.00 C ATOM 0 H1 MET A 1 -6.059 9.886 11.104 1.00 0.00 H new ATOM 0 H2 MET A 1 -4.781 11.000 11.015 1.00 0.00 H new ATOM 0 H3 MET A 1 -5.543 10.466 9.594 1.00 0.00 H new ATOM 0 HA MET A 1 -3.920 8.800 11.453 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.018 7.997 9.804 1.00 0.00 H new ATOM 0 HB3 MET A 1 -4.626 7.759 8.767 1.00 0.00 H new ATOM 0 HG2 MET A 1 -3.904 6.515 11.214 1.00 0.00 H new ATOM 0 HG3 MET A 1 -5.587 6.091 10.973 1.00 0.00 H new ATOM 0 HE1 MET A 1 -5.714 4.149 7.685 1.00 0.00 H new ATOM 0 HE2 MET A 1 -6.428 4.400 9.296 1.00 0.00 H new ATOM 0 HE3 MET A 1 -6.333 5.753 8.144 1.00 0.00 H new ATOM 9 N GLU A 2 -2.598 8.741 8.551 1.00 0.00 N ATOM 10 CA GLU A 2 -1.524 9.173 7.588 1.00 0.00 C ATOM 11 C GLU A 2 -1.653 8.500 6.170 1.00 0.00 C ATOM 12 O GLU A 2 -0.649 8.057 5.592 1.00 0.00 O ATOM 13 CB GLU A 2 -0.144 8.914 8.258 1.00 0.00 C ATOM 14 CG GLU A 2 1.045 9.843 7.866 1.00 0.00 C ATOM 15 CD GLU A 2 1.878 10.427 8.996 1.00 0.00 C ATOM 16 OE1 GLU A 2 1.263 11.071 9.868 1.00 0.00 O ATOM 17 OE2 GLU A 2 3.113 10.250 9.035 1.00 0.00 O ATOM 0 H GLU A 2 -3.005 7.833 8.327 1.00 0.00 H new ATOM 0 HA GLU A 2 -1.635 10.238 7.383 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -0.279 8.982 9.338 1.00 0.00 H new ATOM 0 HB3 GLU A 2 0.147 7.887 8.037 1.00 0.00 H new ATOM 0 HG2 GLU A 2 1.711 9.280 7.213 1.00 0.00 H new ATOM 0 HG3 GLU A 2 0.647 10.670 7.279 1.00 0.00 H new ATOM 18 N LEU A 3 -2.860 8.468 5.568 1.00 0.00 N ATOM 19 CA LEU A 3 -3.047 8.281 4.088 1.00 0.00 C ATOM 20 C LEU A 3 -2.024 9.122 3.232 1.00 0.00 C ATOM 21 O LEU A 3 -1.130 8.564 2.590 1.00 0.00 O ATOM 22 CB LEU A 3 -4.514 8.644 3.697 1.00 0.00 C ATOM 23 CG LEU A 3 -5.642 7.626 4.014 1.00 0.00 C ATOM 24 CD1 LEU A 3 -6.845 7.738 3.060 1.00 0.00 C ATOM 25 CD2 LEU A 3 -5.083 6.196 3.939 1.00 0.00 C ATOM 0 H LEU A 3 -3.737 8.569 6.079 1.00 0.00 H new ATOM 0 HA LEU A 3 -2.851 7.233 3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -4.766 9.582 4.192 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -4.533 8.835 2.624 1.00 0.00 H new ATOM 0 HG LEU A 3 -5.997 7.858 5.018 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -7.598 6.999 3.335 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -7.274 8.737 3.131 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -6.516 7.557 2.037 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -5.877 5.483 4.162 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -4.697 6.008 2.937 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -4.278 6.081 4.665 1.00 0.00 H new ATOM 26 N LYS A 4 -2.118 10.467 3.279 1.00 0.00 N ATOM 27 CA LYS A 4 -1.202 11.421 2.565 1.00 0.00 C ATOM 28 C LYS A 4 -1.230 11.252 0.994 1.00 0.00 C ATOM 29 O LYS A 4 -1.527 10.167 0.486 1.00 0.00 O ATOM 30 CB LYS A 4 0.232 11.272 3.165 1.00 0.00 C ATOM 31 CG LYS A 4 0.369 11.770 4.629 1.00 0.00 C ATOM 32 CD LYS A 4 1.103 13.120 4.750 1.00 0.00 C ATOM 33 CE LYS A 4 2.576 12.987 4.317 1.00 0.00 C ATOM 34 NZ LYS A 4 3.454 13.399 5.448 1.00 0.00 N ATOM 0 H LYS A 4 -2.840 10.943 3.820 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.556 12.439 2.729 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.523 10.223 3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.934 11.823 2.539 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.625 11.864 5.067 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.904 11.020 5.211 1.00 0.00 H new ATOM 0 HD2 LYS A 4 0.604 13.866 4.132 1.00 0.00 H new ATOM 0 HD3 LYS A 4 1.053 13.474 5.780 1.00 0.00 H new ATOM 0 HE2 LYS A 4 2.792 11.958 4.028 1.00 0.00 H new ATOM 0 HE3 LYS A 4 2.769 13.610 3.444 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 4.451 13.312 5.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 3.252 14.387 5.703 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 3.274 12.786 6.269 1.00 0.00 H new ATOM 35 N ALA A 5 -0.986 12.330 0.218 1.00 0.00 N ATOM 36 CA ALA A 5 -0.603 12.255 -1.238 1.00 0.00 C ATOM 37 C ALA A 5 0.948 12.233 -1.494 1.00 0.00 C ATOM 38 O ALA A 5 1.417 11.549 -2.418 1.00 0.00 O ATOM 39 CB ALA A 5 -1.303 13.433 -1.956 1.00 0.00 C ATOM 0 H ALA A 5 -1.045 13.286 0.569 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.938 11.301 -1.644 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -1.051 13.415 -3.016 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -2.383 13.341 -1.838 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -0.970 14.375 -1.520 1.00 0.00 H new ATOM 40 N SER A 6 1.766 12.873 -0.636 1.00 0.00 N ATOM 41 CA SER A 6 3.187 12.459 -0.384 1.00 0.00 C ATOM 42 C SER A 6 3.290 11.077 0.386 1.00 0.00 C ATOM 43 O SER A 6 4.362 10.636 0.807 1.00 0.00 O ATOM 44 CB SER A 6 3.948 13.584 0.368 1.00 0.00 C ATOM 45 OG SER A 6 3.739 14.874 -0.212 1.00 0.00 O ATOM 0 H SER A 6 1.476 13.688 -0.095 1.00 0.00 H new ATOM 0 HA SER A 6 3.660 12.303 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 6 3.626 13.602 1.409 1.00 0.00 H new ATOM 0 HB3 SER A 6 5.014 13.359 0.368 1.00 0.00 H new ATOM 0 HG SER A 6 4.237 15.547 0.298 1.00 0.00 H new ATOM 46 N GLU A 7 2.156 10.361 0.516 1.00 0.00 N ATOM 47 CA GLU A 7 1.999 8.995 1.124 1.00 0.00 C ATOM 48 C GLU A 7 0.847 8.173 0.431 1.00 0.00 C ATOM 49 O GLU A 7 0.494 7.079 0.878 1.00 0.00 O ATOM 50 CB GLU A 7 1.837 9.250 2.664 1.00 0.00 C ATOM 51 CG GLU A 7 3.064 9.970 3.330 1.00 0.00 C ATOM 52 CD GLU A 7 3.513 9.524 4.706 1.00 0.00 C ATOM 53 OE1 GLU A 7 4.076 8.412 4.783 1.00 0.00 O ATOM 54 OE2 GLU A 7 3.331 10.250 5.708 1.00 0.00 O ATOM 0 H GLU A 7 1.264 10.729 0.185 1.00 0.00 H new ATOM 0 HA GLU A 7 2.860 8.347 0.962 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.943 9.852 2.829 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.675 8.295 3.164 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.914 9.865 2.656 1.00 0.00 H new ATOM 0 HG3 GLU A 7 2.831 11.033 3.387 1.00 0.00 H new ATOM 55 N PHE A 8 0.303 8.674 -0.707 1.00 0.00 N ATOM 56 CA PHE A 8 -0.627 7.911 -1.607 1.00 0.00 C ATOM 57 C PHE A 8 0.109 6.787 -2.437 1.00 0.00 C ATOM 58 O PHE A 8 -0.509 5.791 -2.814 1.00 0.00 O ATOM 59 CB PHE A 8 -1.391 8.844 -2.604 1.00 0.00 C ATOM 60 CG PHE A 8 -2.735 8.323 -3.157 1.00 0.00 C ATOM 61 CD1 PHE A 8 -3.849 8.185 -2.321 1.00 0.00 C ATOM 62 CD2 PHE A 8 -2.828 7.918 -4.493 1.00 0.00 C ATOM 63 CE1 PHE A 8 -5.032 7.640 -2.816 1.00 0.00 C ATOM 64 CE2 PHE A 8 -4.011 7.373 -4.986 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.113 7.234 -4.142 1.00 0.00 C ATOM 0 H PHE A 8 0.492 9.621 -1.036 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.342 7.441 -0.932 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.575 9.795 -2.105 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.733 9.049 -3.449 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -3.792 8.502 -1.290 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -1.976 8.029 -5.147 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -5.888 7.533 -2.167 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -4.075 7.059 -6.017 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.031 6.810 -4.520 1.00 0.00 H new ATOM 66 N GLY A 9 1.397 7.003 -2.769 1.00 0.00 N ATOM 67 CA GLY A 9 2.284 5.952 -3.381 1.00 0.00 C ATOM 68 C GLY A 9 2.882 4.967 -2.296 1.00 0.00 C ATOM 69 O GLY A 9 3.215 3.813 -2.571 1.00 0.00 O ATOM 0 H GLY A 9 1.864 7.899 -2.628 1.00 0.00 H new ATOM 0 HA2 GLY A 9 1.714 5.380 -4.113 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.100 6.436 -3.919 1.00 0.00 H new ATOM 70 N VAL A 10 2.960 5.430 -1.030 1.00 0.00 N ATOM 71 CA VAL A 10 3.011 4.571 0.202 1.00 0.00 C ATOM 72 C VAL A 10 1.715 3.677 0.337 1.00 0.00 C ATOM 73 O VAL A 10 1.747 2.602 0.942 1.00 0.00 O ATOM 74 CB VAL A 10 3.266 5.467 1.479 1.00 0.00 C ATOM 75 CG1 VAL A 10 3.806 4.748 2.735 1.00 0.00 C ATOM 76 CG2 VAL A 10 4.332 6.594 1.186 1.00 0.00 C ATOM 0 H VAL A 10 2.991 6.427 -0.817 1.00 0.00 H new ATOM 0 HA VAL A 10 3.848 3.879 0.113 1.00 0.00 H new ATOM 0 HB VAL A 10 2.262 5.837 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 10 3.938 5.471 3.540 1.00 0.00 H new ATOM 0 HG12 VAL A 10 3.097 3.982 3.049 1.00 0.00 H new ATOM 0 HG13 VAL A 10 4.764 4.283 2.504 1.00 0.00 H new ATOM 0 HG21 VAL A 10 4.485 7.193 2.084 1.00 0.00 H new ATOM 0 HG22 VAL A 10 5.276 6.135 0.891 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.973 7.234 0.380 1.00 0.00 H new ATOM 77 N VAL A 11 0.562 4.154 -0.175 1.00 0.00 N ATOM 78 CA VAL A 11 -0.770 3.471 -0.097 1.00 0.00 C ATOM 79 C VAL A 11 -0.853 2.292 -1.131 1.00 0.00 C ATOM 80 O VAL A 11 -1.335 1.189 -0.865 1.00 0.00 O ATOM 81 CB VAL A 11 -1.977 4.510 -0.277 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.351 3.845 -0.006 1.00 0.00 C ATOM 83 CG2 VAL A 11 -1.866 5.650 0.771 1.00 0.00 C ATOM 0 H VAL A 11 0.517 5.046 -0.668 1.00 0.00 H new ATOM 0 HA VAL A 11 -0.870 3.043 0.900 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.911 4.875 -1.302 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.144 4.581 -0.138 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.501 3.021 -0.704 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.376 3.464 1.015 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -2.692 6.349 0.637 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -1.907 5.227 1.775 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -0.921 6.176 0.638 1.00 0.00 H new ATOM 84 N LEU A 12 -0.453 2.570 -2.399 1.00 0.00 N ATOM 85 CA LEU A 12 -0.363 1.548 -3.495 1.00 0.00 C ATOM 86 C LEU A 12 0.787 0.503 -3.274 1.00 0.00 C ATOM 87 O LEU A 12 0.818 -0.596 -3.828 1.00 0.00 O ATOM 88 CB LEU A 12 -0.158 2.290 -4.867 1.00 0.00 C ATOM 89 CG LEU A 12 -1.139 3.476 -5.061 1.00 0.00 C ATOM 90 CD1 LEU A 12 -1.332 3.802 -6.538 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.585 3.077 -4.524 1.00 0.00 C ATOM 0 H LEU A 12 -0.182 3.507 -2.698 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.295 0.983 -3.494 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.866 2.658 -4.926 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.289 1.579 -5.683 1.00 0.00 H new ATOM 0 HG LEU A 12 -0.714 4.324 -4.525 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.025 4.637 -6.639 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -0.372 4.071 -6.980 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.737 2.931 -7.053 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.269 3.914 -4.663 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.953 2.213 -5.077 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.524 2.831 -3.464 1.00 0.00 H new ATOM 92 N SER A 13 1.830 0.906 -2.496 1.00 0.00 N ATOM 93 CA SER A 13 2.806 -0.038 -1.859 1.00 0.00 C ATOM 94 C SER A 13 2.228 -0.853 -0.635 1.00 0.00 C ATOM 95 O SER A 13 2.696 -1.952 -0.327 1.00 0.00 O ATOM 96 CB SER A 13 4.093 0.730 -1.452 1.00 0.00 C ATOM 97 OG SER A 13 4.602 1.547 -2.509 1.00 0.00 O ATOM 0 H SER A 13 2.021 1.887 -2.291 1.00 0.00 H new ATOM 0 HA SER A 13 3.038 -0.789 -2.615 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.880 1.355 -0.585 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.858 0.015 -1.149 1.00 0.00 H new ATOM 0 HG SER A 13 4.068 2.366 -2.576 1.00 0.00 H new ATOM 98 N VAL A 14 1.192 -0.313 0.035 1.00 0.00 N ATOM 99 CA VAL A 14 0.286 -1.118 0.920 1.00 0.00 C ATOM 100 C VAL A 14 -0.548 -2.150 0.055 1.00 0.00 C ATOM 101 O VAL A 14 -0.786 -3.269 0.511 1.00 0.00 O ATOM 102 CB VAL A 14 -0.645 -0.202 1.793 1.00 0.00 C ATOM 103 CG1 VAL A 14 -2.036 -0.843 2.130 1.00 0.00 C ATOM 104 CG2 VAL A 14 -0.059 0.206 3.168 1.00 0.00 C ATOM 0 H VAL A 14 0.950 0.677 -0.011 1.00 0.00 H new ATOM 0 HA VAL A 14 0.906 -1.681 1.618 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.745 0.666 1.142 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.619 -0.149 2.735 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.572 -1.057 1.205 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.885 -1.769 2.685 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.774 0.837 3.696 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.141 -0.688 3.758 1.00 0.00 H new ATOM 0 HG23 VAL A 14 0.869 0.757 3.019 1.00 0.00 H new ATOM 105 N ASP A 15 -0.895 -1.764 -1.186 1.00 0.00 N ATOM 106 CA ASP A 15 -1.574 -2.647 -2.192 1.00 0.00 C ATOM 107 C ASP A 15 -0.650 -3.844 -2.651 1.00 0.00 C ATOM 108 O ASP A 15 -1.106 -4.964 -2.874 1.00 0.00 O ATOM 109 CB ASP A 15 -2.067 -1.739 -3.358 1.00 0.00 C ATOM 110 CG ASP A 15 -3.424 -1.048 -3.160 1.00 0.00 C ATOM 111 OD1 ASP A 15 -3.571 -0.289 -2.181 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.332 -1.235 -4.005 1.00 0.00 O ATOM 0 H ASP A 15 -0.716 -0.823 -1.537 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.438 -3.143 -1.750 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.315 -0.970 -3.533 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.121 -2.344 -4.263 1.00 0.00 H new ATOM 113 N ALA A 16 0.676 -3.583 -2.783 1.00 0.00 N ATOM 114 CA ALA A 16 1.754 -4.625 -2.724 1.00 0.00 C ATOM 115 C ALA A 16 1.703 -5.557 -1.442 1.00 0.00 C ATOM 116 O ALA A 16 2.214 -6.676 -1.466 1.00 0.00 O ATOM 117 CB ALA A 16 3.119 -3.902 -2.834 1.00 0.00 C ATOM 0 H ALA A 16 1.037 -2.641 -2.934 1.00 0.00 H new ATOM 0 HA ALA A 16 1.598 -5.310 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.924 -4.636 -2.794 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.169 -3.360 -3.779 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.227 -3.200 -2.007 1.00 0.00 H new ATOM 118 N LEU A 17 1.162 -5.008 -0.337 1.00 0.00 N ATOM 119 CA LEU A 17 0.703 -5.811 0.849 1.00 0.00 C ATOM 120 C LEU A 17 -0.774 -6.337 0.796 1.00 0.00 C ATOM 121 O LEU A 17 -1.184 -7.182 1.605 1.00 0.00 O ATOM 122 CB LEU A 17 0.935 -4.928 2.133 1.00 0.00 C ATOM 123 CG LEU A 17 2.406 -4.414 2.237 1.00 0.00 C ATOM 124 CD1 LEU A 17 2.646 -3.302 3.260 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.296 -5.642 2.636 1.00 0.00 C ATOM 0 H LEU A 17 1.025 -4.003 -0.226 1.00 0.00 H new ATOM 0 HA LEU A 17 1.293 -6.727 0.858 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.255 -4.076 2.114 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.692 -5.511 3.021 1.00 0.00 H new ATOM 0 HG LEU A 17 2.652 -3.978 1.269 1.00 0.00 H new ATOM 0 HD11 LEU A 17 3.699 -3.020 3.251 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.036 -2.435 3.005 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.375 -3.657 4.254 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.336 -5.326 2.720 1.00 0.00 H new ATOM 0 HD22 LEU A 17 2.959 -6.040 3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.212 -6.415 1.872 1.00 0.00 H new ATOM 126 N LYS A 18 -1.590 -5.912 -0.192 1.00 0.00 N ATOM 127 CA LYS A 18 -2.776 -6.710 -0.676 1.00 0.00 C ATOM 128 C LYS A 18 -2.313 -7.993 -1.489 1.00 0.00 C ATOM 129 O LYS A 18 -2.995 -9.003 -1.655 1.00 0.00 O ATOM 130 CB LYS A 18 -3.748 -5.766 -1.455 1.00 0.00 C ATOM 131 CG LYS A 18 -4.400 -4.714 -0.468 1.00 0.00 C ATOM 132 CD LYS A 18 -3.336 -3.912 0.294 1.00 0.00 C ATOM 133 CE LYS A 18 -3.773 -3.326 1.645 1.00 0.00 C ATOM 134 NZ LYS A 18 -5.028 -3.985 2.099 1.00 0.00 N ATOM 0 H LYS A 18 -1.464 -5.025 -0.680 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.335 -7.109 0.171 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.206 -5.246 -2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.528 -6.354 -1.938 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.035 -4.031 -1.032 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -5.043 -5.233 0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.474 -4.558 0.462 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.001 -3.094 -0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.987 -3.471 2.386 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.929 -2.251 1.552 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.273 -3.646 3.051 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.799 -3.754 1.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -4.890 -5.016 2.123 1.00 0.00 H new ATOM 135 N LEU A 19 -1.037 -7.964 -1.957 1.00 0.00 N ATOM 136 CA LEU A 19 -0.118 -9.097 -2.284 1.00 0.00 C ATOM 137 C LEU A 19 0.499 -9.780 -1.007 1.00 0.00 C ATOM 138 O LEU A 19 0.561 -11.005 -0.882 1.00 0.00 O ATOM 139 CB LEU A 19 1.006 -8.548 -3.247 1.00 0.00 C ATOM 140 CG LEU A 19 0.386 -7.919 -4.559 1.00 0.00 C ATOM 141 CD1 LEU A 19 1.442 -7.122 -5.323 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.207 -9.005 -5.477 1.00 0.00 C ATOM 0 H LEU A 19 -0.581 -7.069 -2.132 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.691 -9.883 -2.776 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.598 -7.796 -2.726 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.684 -9.358 -3.516 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.418 -7.250 -4.252 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.997 -6.697 -6.223 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.820 -6.319 -4.691 1.00 0.00 H new ATOM 0 HD13 LEU A 19 2.264 -7.781 -5.602 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.625 -8.539 -6.369 1.00 0.00 H new ATOM 0 HD22 LEU A 19 0.577 -9.705 -5.766 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.994 -9.541 -4.946 1.00 0.00 H new ATOM 143 N SER A 20 0.903 -8.949 -0.017 1.00 0.00 N ATOM 144 CA SER A 20 1.072 -9.388 1.418 1.00 0.00 C ATOM 145 C SER A 20 -0.087 -10.414 1.787 1.00 0.00 C ATOM 146 O SER A 20 0.043 -11.411 2.495 1.00 0.00 O ATOM 147 CB SER A 20 1.051 -8.231 2.462 1.00 0.00 C ATOM 148 OG SER A 20 1.936 -8.435 3.561 1.00 0.00 O ATOM 0 H SER A 20 1.122 -7.965 -0.171 1.00 0.00 H new ATOM 0 HA SER A 20 2.063 -9.839 1.474 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.314 -7.298 1.963 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.036 -8.114 2.841 1.00 0.00 H new ATOM 0 HG SER A 20 1.762 -7.761 4.251 1.00 0.00 H new ATOM 149 N ARG A 21 -1.310 -10.072 1.304 1.00 0.00 N ATOM 150 CA ARG A 21 -2.631 -10.725 1.578 1.00 0.00 C ATOM 151 C ARG A 21 -2.827 -12.050 0.740 1.00 0.00 C ATOM 152 O ARG A 21 -3.262 -13.096 1.226 1.00 0.00 O ATOM 153 CB ARG A 21 -3.743 -9.640 1.321 1.00 0.00 C ATOM 154 CG ARG A 21 -4.857 -10.194 0.390 1.00 0.00 C ATOM 155 CD ARG A 21 -6.100 -10.644 1.179 1.00 0.00 C ATOM 156 NE ARG A 21 -6.734 -11.752 0.409 1.00 0.00 N ATOM 157 CZ ARG A 21 -7.977 -11.775 -0.055 1.00 0.00 C ATOM 158 NH1 ARG A 21 -8.831 -10.807 0.124 1.00 0.00 N ATOM 159 NH2 ARG A 21 -8.360 -12.815 -0.723 1.00 0.00 N ATOM 0 H ARG A 21 -1.414 -9.280 0.669 1.00 0.00 H new ATOM 0 HA ARG A 21 -2.691 -11.063 2.613 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.179 -9.329 2.270 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -3.295 -8.754 0.871 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.143 -9.426 -0.329 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.466 -11.036 -0.181 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.821 -10.980 2.178 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.797 -9.815 1.305 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.157 -12.571 0.221 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -8.556 -9.974 0.645 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.774 -10.882 -0.257 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.712 -13.587 -0.880 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -9.309 -12.862 -1.093 1.00 0.00 H new ATOM 160 N GLN A 22 -2.424 -12.000 -0.551 1.00 0.00 N ATOM 161 CA GLN A 22 -2.220 -13.177 -1.454 1.00 0.00 C ATOM 162 C GLN A 22 -0.913 -13.989 -1.103 1.00 0.00 C ATOM 163 O GLN A 22 -0.935 -14.982 -0.373 1.00 0.00 O ATOM 164 CB GLN A 22 -2.249 -12.640 -2.927 1.00 0.00 C ATOM 165 CG GLN A 22 -3.277 -11.496 -3.182 1.00 0.00 C ATOM 166 CD GLN A 22 -3.179 -10.610 -4.433 1.00 0.00 C ATOM 167 OE1 GLN A 22 -3.211 -9.393 -4.336 1.00 0.00 O ATOM 168 NE2 GLN A 22 -3.063 -11.123 -5.632 1.00 0.00 N ATOM 0 H GLN A 22 -2.223 -11.115 -1.016 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.019 -13.906 -1.319 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.254 -12.281 -3.188 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.475 -13.469 -3.597 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.267 -11.952 -3.190 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.239 -10.833 -2.317 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.033 -12.135 -5.753 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.003 -10.510 -6.445 1.00 0.00 H new ATOM 169 N SER A 23 0.223 -13.577 -1.701 1.00 0.00 N ATOM 170 CA SER A 23 1.571 -14.224 -1.567 1.00 0.00 C ATOM 171 C SER A 23 1.818 -14.933 -0.174 1.00 0.00 C ATOM 172 O SER A 23 1.871 -14.216 0.831 1.00 0.00 O ATOM 173 CB SER A 23 2.683 -13.168 -1.836 1.00 0.00 C ATOM 174 OG SER A 23 3.988 -13.748 -1.899 1.00 0.00 O ATOM 0 H SER A 23 0.243 -12.761 -2.312 1.00 0.00 H new ATOM 0 HA SER A 23 1.604 -15.020 -2.311 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.472 -12.654 -2.774 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.662 -12.415 -1.048 1.00 0.00 H new ATOM 0 HG SER A 23 4.650 -13.046 -2.071 1.00 0.00 H new ATOM 175 N PRO A 24 1.910 -16.285 -0.024 1.00 0.00 N ATOM 176 CA PRO A 24 2.163 -17.014 1.271 1.00 0.00 C ATOM 177 C PRO A 24 3.598 -16.904 1.907 1.00 0.00 C ATOM 178 O PRO A 24 4.033 -17.788 2.654 1.00 0.00 O ATOM 179 CB PRO A 24 1.817 -18.486 0.905 1.00 0.00 C ATOM 180 CG PRO A 24 0.865 -18.322 -0.303 1.00 0.00 C ATOM 181 CD PRO A 24 1.658 -17.275 -1.128 1.00 0.00 C ATOM 0 HA PRO A 24 1.564 -16.564 2.063 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.707 -19.058 0.644 1.00 0.00 H new ATOM 0 HB3 PRO A 24 1.335 -19.006 1.733 1.00 0.00 H new ATOM 0 HG2 PRO A 24 0.716 -19.255 -0.846 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -0.122 -17.962 -0.011 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.576 -17.678 -1.556 1.00 0.00 H new ATOM 0 HD3 PRO A 24 1.080 -16.856 -1.951 1.00 0.00 H new ATOM 182 N LEU A 25 4.310 -15.786 1.683 1.00 0.00 N ATOM 183 CA LEU A 25 5.795 -15.616 1.878 1.00 0.00 C ATOM 184 C LEU A 25 6.656 -16.915 1.634 1.00 0.00 C ATOM 185 O LEU A 25 6.172 -17.954 1.178 1.00 0.00 O ATOM 186 CB LEU A 25 6.002 -15.032 3.319 1.00 0.00 C ATOM 187 CG LEU A 25 4.795 -14.323 3.993 1.00 0.00 C ATOM 188 CD1 LEU A 25 4.145 -13.227 3.123 1.00 0.00 C ATOM 189 CD2 LEU A 25 3.714 -15.363 4.351 1.00 0.00 C ATOM 0 H LEU A 25 3.867 -14.931 1.347 1.00 0.00 H new ATOM 0 HA LEU A 25 6.166 -14.935 1.112 1.00 0.00 H new ATOM 0 HB2 LEU A 25 6.317 -15.848 3.969 1.00 0.00 H new ATOM 0 HB3 LEU A 25 6.827 -14.321 3.277 1.00 0.00 H new ATOM 0 HG LEU A 25 5.196 -13.835 4.881 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.311 -12.780 3.664 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.883 -12.458 2.895 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.781 -13.667 2.195 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.869 -14.862 4.823 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.377 -15.865 3.444 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.131 -16.099 5.039 1.00 0.00 H new ATOM 190 N GLY A 26 7.989 -16.825 1.865 1.00 0.00 N ATOM 191 CA GLY A 26 9.005 -17.749 1.257 1.00 0.00 C ATOM 192 C GLY A 26 8.591 -18.319 -0.152 1.00 0.00 C ATOM 193 O GLY A 26 8.779 -17.665 -1.182 1.00 0.00 O ATOM 0 H GLY A 26 8.399 -16.117 2.474 1.00 0.00 H new ATOM 0 HA2 GLY A 26 9.951 -17.217 1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 26 9.177 -18.582 1.938 1.00 0.00 H new HETATM 194 N NH2 A 27 7.996 -19.530 -0.196 1.00 0.00 N TER 195 NH2 A 27