USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=6 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+ -175:sc= -0.0412 (180deg=-0.0678) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot -39:sc= 0.362 USER MOD Single : A 13 SER OG : rot 90:sc= 1.18 USER MOD Single : A 18 LYS NZ :NH3+ -169:sc= -0.252 (180deg=-0.527) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 GLN : amide:sc= -0.0787 X(o=-0.079,f=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -4.797 19.411 0.573 1.00 0.00 N ATOM 2 CA MET A 1 -5.363 18.174 -0.057 1.00 0.00 C ATOM 3 C MET A 1 -4.312 17.488 -1.011 1.00 0.00 C ATOM 4 O MET A 1 -4.374 16.280 -1.257 1.00 0.00 O ATOM 5 CB MET A 1 -6.650 18.523 -0.859 1.00 0.00 C ATOM 6 CG MET A 1 -7.992 18.524 -0.097 1.00 0.00 C ATOM 7 SD MET A 1 -9.195 17.637 -1.109 1.00 0.00 S ATOM 8 CE MET A 1 -9.068 15.992 -0.395 1.00 0.00 C ATOM 0 H1 MET A 1 -5.478 19.794 1.259 1.00 0.00 H new ATOM 0 H2 MET A 1 -3.909 19.177 1.061 1.00 0.00 H new ATOM 0 H3 MET A 1 -4.611 20.121 -0.163 1.00 0.00 H new ATOM 0 HA MET A 1 -5.610 17.474 0.741 1.00 0.00 H new ATOM 0 HB2 MET A 1 -6.513 19.511 -1.299 1.00 0.00 H new ATOM 0 HB3 MET A 1 -6.733 17.815 -1.684 1.00 0.00 H new ATOM 0 HG2 MET A 1 -7.881 18.043 0.875 1.00 0.00 H new ATOM 0 HG3 MET A 1 -8.326 19.545 0.089 1.00 0.00 H new ATOM 0 HE1 MET A 1 -9.752 15.318 -0.911 1.00 0.00 H new ATOM 0 HE2 MET A 1 -8.047 15.626 -0.503 1.00 0.00 H new ATOM 0 HE3 MET A 1 -9.328 16.033 0.663 1.00 0.00 H new ATOM 9 N GLU A 2 -3.333 18.256 -1.532 1.00 0.00 N ATOM 10 CA GLU A 2 -2.343 17.776 -2.554 1.00 0.00 C ATOM 11 C GLU A 2 -1.105 17.046 -1.907 1.00 0.00 C ATOM 12 O GLU A 2 -0.624 16.034 -2.426 1.00 0.00 O ATOM 13 CB GLU A 2 -1.940 18.984 -3.448 1.00 0.00 C ATOM 14 CG GLU A 2 -1.175 18.684 -4.773 1.00 0.00 C ATOM 15 CD GLU A 2 0.054 19.523 -5.078 1.00 0.00 C ATOM 16 OE1 GLU A 2 0.070 20.681 -4.615 1.00 0.00 O ATOM 17 OE2 GLU A 2 0.991 19.058 -5.761 1.00 0.00 O ATOM 0 H GLU A 2 -3.195 19.230 -1.264 1.00 0.00 H new ATOM 0 HA GLU A 2 -2.808 17.012 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -2.848 19.531 -3.702 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -1.322 19.653 -2.849 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -0.872 17.637 -4.757 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -1.876 18.801 -5.600 1.00 0.00 H new ATOM 18 N LEU A 3 -0.550 17.596 -0.807 1.00 0.00 N ATOM 19 CA LEU A 3 0.675 17.064 -0.118 1.00 0.00 C ATOM 20 C LEU A 3 0.631 15.506 0.114 1.00 0.00 C ATOM 21 O LEU A 3 1.523 14.775 -0.323 1.00 0.00 O ATOM 22 CB LEU A 3 0.865 17.806 1.243 1.00 0.00 C ATOM 23 CG LEU A 3 1.841 19.012 1.311 1.00 0.00 C ATOM 24 CD1 LEU A 3 1.624 20.032 0.179 1.00 0.00 C ATOM 25 CD2 LEU A 3 1.675 19.731 2.662 1.00 0.00 C ATOM 0 H LEU A 3 -0.932 18.428 -0.358 1.00 0.00 H new ATOM 0 HA LEU A 3 1.523 17.252 -0.777 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.115 18.157 1.567 1.00 0.00 H new ATOM 0 HB3 LEU A 3 1.198 17.071 1.975 1.00 0.00 H new ATOM 0 HG LEU A 3 2.847 18.607 1.198 1.00 0.00 H new ATOM 0 HD11 LEU A 3 2.337 20.849 0.284 1.00 0.00 H new ATOM 0 HD12 LEU A 3 1.771 19.543 -0.784 1.00 0.00 H new ATOM 0 HD13 LEU A 3 0.609 20.426 0.234 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.360 20.578 2.710 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.650 20.088 2.761 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.898 19.038 3.473 1.00 0.00 H new ATOM 26 N LYS A 4 -0.364 15.014 0.879 1.00 0.00 N ATOM 27 CA LYS A 4 -0.546 13.567 1.270 1.00 0.00 C ATOM 28 C LYS A 4 -0.517 12.529 0.087 1.00 0.00 C ATOM 29 O LYS A 4 -0.877 11.353 0.300 1.00 0.00 O ATOM 30 CB LYS A 4 -1.881 13.437 2.084 1.00 0.00 C ATOM 31 CG LYS A 4 -1.778 13.988 3.535 1.00 0.00 C ATOM 32 CD LYS A 4 -2.699 15.192 3.805 1.00 0.00 C ATOM 33 CE LYS A 4 -2.065 16.508 3.314 1.00 0.00 C ATOM 34 NZ LYS A 4 -1.676 17.339 4.488 1.00 0.00 N ATOM 0 H LYS A 4 -1.094 15.615 1.262 1.00 0.00 H new ATOM 0 HA LYS A 4 0.324 13.303 1.871 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.672 13.970 1.557 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -2.174 12.388 2.122 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.023 13.190 4.236 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.746 14.279 3.731 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.656 15.039 3.306 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.905 15.262 4.873 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.190 16.296 2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.771 17.053 2.687 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.248 18.227 4.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.520 17.552 5.058 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.988 16.818 5.069 1.00 0.00 H new ATOM 35 N ALA A 5 -0.157 12.902 -1.157 1.00 0.00 N ATOM 36 CA ALA A 5 0.256 11.931 -2.229 1.00 0.00 C ATOM 37 C ALA A 5 1.698 11.332 -2.028 1.00 0.00 C ATOM 38 O ALA A 5 1.976 10.199 -2.429 1.00 0.00 O ATOM 39 CB ALA A 5 0.105 12.662 -3.584 1.00 0.00 C ATOM 0 H ALA A 5 -0.139 13.875 -1.461 1.00 0.00 H new ATOM 0 HA ALA A 5 -0.390 11.054 -2.187 1.00 0.00 H new ATOM 0 HB1 ALA A 5 0.395 11.992 -4.393 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -0.933 12.966 -3.719 1.00 0.00 H new ATOM 0 HB3 ALA A 5 0.746 13.543 -3.595 1.00 0.00 H new ATOM 40 N SER A 6 2.591 12.067 -1.328 1.00 0.00 N ATOM 41 CA SER A 6 3.754 11.451 -0.601 1.00 0.00 C ATOM 42 C SER A 6 3.304 10.541 0.613 1.00 0.00 C ATOM 43 O SER A 6 4.109 10.108 1.441 1.00 0.00 O ATOM 44 CB SER A 6 4.745 12.555 -0.145 1.00 0.00 C ATOM 45 OG SER A 6 5.959 12.021 0.392 1.00 0.00 O ATOM 0 H SER A 6 2.541 13.082 -1.244 1.00 0.00 H new ATOM 0 HA SER A 6 4.263 10.789 -1.301 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.980 13.199 -0.993 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.264 13.181 0.607 1.00 0.00 H new ATOM 0 HG SER A 6 5.757 11.226 0.929 1.00 0.00 H new ATOM 46 N GLU A 7 2.001 10.196 0.667 1.00 0.00 N ATOM 47 CA GLU A 7 1.444 9.017 1.413 1.00 0.00 C ATOM 48 C GLU A 7 0.333 8.250 0.603 1.00 0.00 C ATOM 49 O GLU A 7 -0.179 7.218 1.044 1.00 0.00 O ATOM 50 CB GLU A 7 1.004 9.580 2.809 1.00 0.00 C ATOM 51 CG GLU A 7 1.938 10.685 3.410 1.00 0.00 C ATOM 52 CD GLU A 7 1.755 11.060 4.869 1.00 0.00 C ATOM 53 OE1 GLU A 7 0.627 11.476 5.204 1.00 0.00 O ATOM 54 OE2 GLU A 7 2.701 10.960 5.678 1.00 0.00 O ATOM 0 H GLU A 7 1.279 10.733 0.187 1.00 0.00 H new ATOM 0 HA GLU A 7 2.183 8.229 1.558 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.002 9.989 2.717 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.948 8.752 3.515 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.969 10.358 3.277 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.810 11.589 2.815 1.00 0.00 H new ATOM 55 N PHE A 8 0.011 8.726 -0.624 1.00 0.00 N ATOM 56 CA PHE A 8 -0.705 7.932 -1.679 1.00 0.00 C ATOM 57 C PHE A 8 0.192 6.824 -2.353 1.00 0.00 C ATOM 58 O PHE A 8 -0.321 5.867 -2.939 1.00 0.00 O ATOM 59 CB PHE A 8 -1.277 8.874 -2.790 1.00 0.00 C ATOM 60 CG PHE A 8 -2.625 8.480 -3.424 1.00 0.00 C ATOM 61 CD1 PHE A 8 -2.691 7.416 -4.335 1.00 0.00 C ATOM 62 CD2 PHE A 8 -3.800 9.151 -3.072 1.00 0.00 C ATOM 63 CE1 PHE A 8 -3.915 7.042 -4.887 1.00 0.00 C ATOM 64 CE2 PHE A 8 -5.022 8.774 -3.623 1.00 0.00 C ATOM 65 CZ PHE A 8 -5.077 7.717 -4.532 1.00 0.00 C ATOM 0 H PHE A 8 0.237 9.675 -0.921 1.00 0.00 H new ATOM 0 HA PHE A 8 -1.516 7.421 -1.160 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -1.383 9.872 -2.365 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -0.537 8.944 -3.587 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -1.791 6.885 -4.610 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -3.760 9.968 -2.367 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -3.961 6.226 -5.592 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -5.925 9.299 -3.347 1.00 0.00 H new ATOM 0 HZ PHE A 8 -6.024 7.423 -4.960 1.00 0.00 H new ATOM 66 N GLY A 9 1.529 6.999 -2.333 1.00 0.00 N ATOM 67 CA GLY A 9 2.515 5.923 -2.690 1.00 0.00 C ATOM 68 C GLY A 9 2.748 4.882 -1.525 1.00 0.00 C ATOM 69 O GLY A 9 2.861 3.674 -1.746 1.00 0.00 O ATOM 0 H GLY A 9 1.968 7.882 -2.072 1.00 0.00 H new ATOM 0 HA2 GLY A 9 2.162 5.395 -3.576 1.00 0.00 H new ATOM 0 HA3 GLY A 9 3.467 6.384 -2.953 1.00 0.00 H new ATOM 70 N VAL A 10 2.758 5.358 -0.262 1.00 0.00 N ATOM 71 CA VAL A 10 2.479 4.529 0.962 1.00 0.00 C ATOM 72 C VAL A 10 1.167 3.666 0.788 1.00 0.00 C ATOM 73 O VAL A 10 1.086 2.533 1.272 1.00 0.00 O ATOM 74 CB VAL A 10 2.433 5.452 2.243 1.00 0.00 C ATOM 75 CG1 VAL A 10 2.571 4.747 3.610 1.00 0.00 C ATOM 76 CG2 VAL A 10 3.599 6.516 2.232 1.00 0.00 C ATOM 0 H VAL A 10 2.960 6.334 -0.046 1.00 0.00 H new ATOM 0 HA VAL A 10 3.293 3.817 1.098 1.00 0.00 H new ATOM 0 HB VAL A 10 1.434 5.880 2.165 1.00 0.00 H new ATOM 0 HG11 VAL A 10 2.524 5.488 4.408 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.760 4.029 3.733 1.00 0.00 H new ATOM 0 HG13 VAL A 10 3.527 4.225 3.655 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.536 7.134 3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 10 4.560 6.002 2.212 1.00 0.00 H new ATOM 0 HG23 VAL A 10 3.507 7.148 1.349 1.00 0.00 H new ATOM 77 N VAL A 11 0.168 4.181 0.042 1.00 0.00 N ATOM 78 CA VAL A 11 -1.172 3.543 -0.152 1.00 0.00 C ATOM 79 C VAL A 11 -1.088 2.347 -1.168 1.00 0.00 C ATOM 80 O VAL A 11 -1.406 1.198 -0.856 1.00 0.00 O ATOM 81 CB VAL A 11 -2.289 4.607 -0.588 1.00 0.00 C ATOM 82 CG1 VAL A 11 -3.695 3.953 -0.651 1.00 0.00 C ATOM 83 CG2 VAL A 11 -2.411 5.736 0.464 1.00 0.00 C ATOM 0 H VAL A 11 0.261 5.067 -0.455 1.00 0.00 H new ATOM 0 HA VAL A 11 -1.480 3.141 0.813 1.00 0.00 H new ATOM 0 HB VAL A 11 -1.981 4.987 -1.562 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -4.431 4.700 -0.949 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -3.686 3.141 -1.378 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -3.957 3.558 0.331 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -3.175 6.447 0.148 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -2.690 5.308 1.427 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -1.454 6.250 0.559 1.00 0.00 H new ATOM 84 N LEU A 12 -0.753 2.645 -2.444 1.00 0.00 N ATOM 85 CA LEU A 12 -0.717 1.642 -3.561 1.00 0.00 C ATOM 86 C LEU A 12 0.463 0.615 -3.444 1.00 0.00 C ATOM 87 O LEU A 12 0.437 -0.498 -3.971 1.00 0.00 O ATOM 88 CB LEU A 12 -0.621 2.404 -4.934 1.00 0.00 C ATOM 89 CG LEU A 12 -1.643 3.567 -5.050 1.00 0.00 C ATOM 90 CD1 LEU A 12 -2.021 3.953 -6.478 1.00 0.00 C ATOM 91 CD2 LEU A 12 -2.994 3.042 -4.384 1.00 0.00 C ATOM 0 H LEU A 12 -0.498 3.587 -2.741 1.00 0.00 H new ATOM 0 HA LEU A 12 -1.637 1.062 -3.498 1.00 0.00 H new ATOM 0 HB2 LEU A 12 0.388 2.799 -5.055 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.787 1.698 -5.748 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.183 4.438 -4.583 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -2.739 4.773 -6.455 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -1.128 4.267 -7.018 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.466 3.095 -6.981 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.753 3.822 -4.437 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.344 2.159 -4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.810 2.786 -3.341 1.00 0.00 H new ATOM 92 N SER A 13 1.588 1.046 -2.811 1.00 0.00 N ATOM 93 CA SER A 13 2.648 0.127 -2.283 1.00 0.00 C ATOM 94 C SER A 13 2.236 -0.671 -0.982 1.00 0.00 C ATOM 95 O SER A 13 2.744 -1.763 -0.718 1.00 0.00 O ATOM 96 CB SER A 13 3.962 0.922 -2.049 1.00 0.00 C ATOM 97 OG SER A 13 4.246 1.841 -3.105 1.00 0.00 O ATOM 0 H SER A 13 1.790 2.033 -2.650 1.00 0.00 H new ATOM 0 HA SER A 13 2.798 -0.636 -3.047 1.00 0.00 H new ATOM 0 HB2 SER A 13 3.889 1.467 -1.108 1.00 0.00 H new ATOM 0 HB3 SER A 13 4.792 0.223 -1.949 1.00 0.00 H new ATOM 0 HG SER A 13 3.837 2.708 -2.903 1.00 0.00 H new ATOM 98 N VAL A 14 1.283 -0.124 -0.203 1.00 0.00 N ATOM 99 CA VAL A 14 0.487 -0.919 0.791 1.00 0.00 C ATOM 100 C VAL A 14 -0.428 -1.972 0.042 1.00 0.00 C ATOM 101 O VAL A 14 -0.615 -3.080 0.547 1.00 0.00 O ATOM 102 CB VAL A 14 -0.349 0.010 1.743 1.00 0.00 C ATOM 103 CG1 VAL A 14 -1.688 -0.632 2.244 1.00 0.00 C ATOM 104 CG2 VAL A 14 0.383 0.448 3.037 1.00 0.00 C ATOM 0 H VAL A 14 1.035 0.865 -0.233 1.00 0.00 H new ATOM 0 HA VAL A 14 1.183 -1.466 1.426 1.00 0.00 H new ATOM 0 HB VAL A 14 -0.527 0.865 1.090 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -2.207 0.071 2.896 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -2.321 -0.869 1.388 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -1.469 -1.546 2.797 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -0.274 1.086 3.628 1.00 0.00 H new ATOM 0 HG22 VAL A 14 0.653 -0.434 3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 14 1.286 1.000 2.775 1.00 0.00 H new ATOM 105 N ASP A 15 -0.897 -1.619 -1.168 1.00 0.00 N ATOM 106 CA ASP A 15 -1.724 -2.504 -2.054 1.00 0.00 C ATOM 107 C ASP A 15 -0.871 -3.705 -2.634 1.00 0.00 C ATOM 108 O ASP A 15 -1.363 -4.813 -2.833 1.00 0.00 O ATOM 109 CB ASP A 15 -2.377 -1.607 -3.146 1.00 0.00 C ATOM 110 CG ASP A 15 -3.684 -0.902 -2.757 1.00 0.00 C ATOM 111 OD1 ASP A 15 -4.051 -0.936 -1.565 1.00 0.00 O ATOM 112 OD2 ASP A 15 -4.359 -0.335 -3.650 1.00 0.00 O ATOM 0 H ASP A 15 -0.718 -0.702 -1.577 1.00 0.00 H new ATOM 0 HA ASP A 15 -2.520 -2.987 -1.487 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.654 -0.847 -3.442 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.569 -2.223 -4.024 1.00 0.00 H new ATOM 113 N ALA A 16 0.436 -3.446 -2.901 1.00 0.00 N ATOM 114 CA ALA A 16 1.503 -4.497 -2.982 1.00 0.00 C ATOM 115 C ALA A 16 1.600 -5.416 -1.697 1.00 0.00 C ATOM 116 O ALA A 16 2.073 -6.551 -1.765 1.00 0.00 O ATOM 117 CB ALA A 16 2.849 -3.790 -3.274 1.00 0.00 C ATOM 0 H ALA A 16 0.787 -2.503 -3.068 1.00 0.00 H new ATOM 0 HA ALA A 16 1.242 -5.183 -3.788 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.644 -4.533 -3.338 1.00 0.00 H new ATOM 0 HB2 ALA A 16 2.779 -3.251 -4.219 1.00 0.00 H new ATOM 0 HB3 ALA A 16 3.073 -3.088 -2.471 1.00 0.00 H new ATOM 118 N LEU A 17 1.217 -4.845 -0.537 1.00 0.00 N ATOM 119 CA LEU A 17 0.893 -5.629 0.704 1.00 0.00 C ATOM 120 C LEU A 17 -0.584 -6.142 0.834 1.00 0.00 C ATOM 121 O LEU A 17 -0.892 -6.964 1.705 1.00 0.00 O ATOM 122 CB LEU A 17 1.269 -4.739 1.946 1.00 0.00 C ATOM 123 CG LEU A 17 2.752 -4.256 1.889 1.00 0.00 C ATOM 124 CD1 LEU A 17 3.018 -3.121 2.877 1.00 0.00 C ATOM 125 CD2 LEU A 17 3.733 -5.431 2.226 1.00 0.00 C ATOM 0 H LEU A 17 1.120 -3.837 -0.419 1.00 0.00 H new ATOM 0 HA LEU A 17 1.480 -6.546 0.648 1.00 0.00 H new ATOM 0 HB2 LEU A 17 0.607 -3.874 1.986 1.00 0.00 H new ATOM 0 HB3 LEU A 17 1.107 -5.307 2.862 1.00 0.00 H new ATOM 0 HG LEU A 17 2.922 -3.898 0.873 1.00 0.00 H new ATOM 0 HD11 LEU A 17 4.061 -2.814 2.806 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.373 -2.274 2.641 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.809 -3.464 3.890 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.761 -5.071 2.180 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.523 -5.804 3.229 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.598 -6.236 1.504 1.00 0.00 H new ATOM 126 N LYS A 18 -1.510 -5.730 -0.057 1.00 0.00 N ATOM 127 CA LYS A 18 -2.746 -6.527 -0.387 1.00 0.00 C ATOM 128 C LYS A 18 -2.399 -7.798 -1.274 1.00 0.00 C ATOM 129 O LYS A 18 -3.117 -8.791 -1.383 1.00 0.00 O ATOM 130 CB LYS A 18 -3.811 -5.572 -1.018 1.00 0.00 C ATOM 131 CG LYS A 18 -4.323 -4.524 0.043 1.00 0.00 C ATOM 132 CD LYS A 18 -3.181 -3.689 0.638 1.00 0.00 C ATOM 133 CE LYS A 18 -3.528 -2.888 1.902 1.00 0.00 C ATOM 134 NZ LYS A 18 -4.998 -2.659 1.966 1.00 0.00 N ATOM 0 H LYS A 18 -1.439 -4.851 -0.570 1.00 0.00 H new ATOM 0 HA LYS A 18 -3.183 -6.942 0.521 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.378 -5.050 -1.871 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -4.651 -6.155 -1.394 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -5.048 -3.860 -0.427 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -4.843 -5.048 0.845 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.351 -4.356 0.870 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.828 -2.994 -0.124 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.196 -3.428 2.789 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -3.002 -1.933 1.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -5.209 -1.966 2.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -5.333 -2.296 1.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -5.480 -3.555 2.180 1.00 0.00 H new ATOM 135 N LEU A 19 -1.188 -7.774 -1.886 1.00 0.00 N ATOM 136 CA LEU A 19 -0.342 -8.920 -2.344 1.00 0.00 C ATOM 137 C LEU A 19 0.458 -9.603 -1.173 1.00 0.00 C ATOM 138 O LEU A 19 0.598 -10.826 -1.107 1.00 0.00 O ATOM 139 CB LEU A 19 0.621 -8.386 -3.474 1.00 0.00 C ATOM 140 CG LEU A 19 -0.179 -7.706 -4.653 1.00 0.00 C ATOM 141 CD1 LEU A 19 0.685 -6.896 -5.622 1.00 0.00 C ATOM 142 CD2 LEU A 19 -0.912 -8.819 -5.432 1.00 0.00 C ATOM 0 H LEU A 19 -0.736 -6.883 -2.091 1.00 0.00 H new ATOM 0 HA LEU A 19 -0.990 -9.705 -2.735 1.00 0.00 H new ATOM 0 HB2 LEU A 19 1.319 -7.667 -3.046 1.00 0.00 H new ATOM 0 HB3 LEU A 19 1.214 -9.212 -3.866 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.866 -6.989 -4.203 1.00 0.00 H new ATOM 0 HD11 LEU A 19 0.054 -6.465 -6.399 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.189 -6.097 -5.079 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.429 -7.549 -6.079 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.475 -8.377 -6.255 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.183 -9.526 -5.829 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.597 -9.341 -4.763 1.00 0.00 H new ATOM 143 N SER A 20 0.929 -8.781 -0.208 1.00 0.00 N ATOM 144 CA SER A 20 1.332 -9.259 1.164 1.00 0.00 C ATOM 145 C SER A 20 0.320 -10.385 1.651 1.00 0.00 C ATOM 146 O SER A 20 0.645 -11.427 2.217 1.00 0.00 O ATOM 147 CB SER A 20 1.380 -8.131 2.237 1.00 0.00 C ATOM 148 OG SER A 20 2.307 -8.381 3.290 1.00 0.00 O ATOM 0 H SER A 20 1.045 -7.776 -0.341 1.00 0.00 H new ATOM 0 HA SER A 20 2.346 -9.646 1.065 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.640 -7.191 1.751 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.385 -8.005 2.663 1.00 0.00 H new ATOM 0 HG SER A 20 2.288 -7.636 3.926 1.00 0.00 H new ATOM 149 N ARG A 21 -0.987 -10.123 1.385 1.00 0.00 N ATOM 150 CA ARG A 21 -2.182 -10.918 1.824 1.00 0.00 C ATOM 151 C ARG A 21 -2.468 -12.155 0.886 1.00 0.00 C ATOM 152 O ARG A 21 -2.438 -13.319 1.289 1.00 0.00 O ATOM 153 CB ARG A 21 -3.405 -9.948 1.848 1.00 0.00 C ATOM 154 CG ARG A 21 -2.994 -8.498 2.293 1.00 0.00 C ATOM 155 CD ARG A 21 -3.531 -8.144 3.685 1.00 0.00 C ATOM 156 NE ARG A 21 -4.883 -7.536 3.523 1.00 0.00 N ATOM 157 CZ ARG A 21 -5.152 -6.236 3.511 1.00 0.00 C ATOM 158 NH1 ARG A 21 -4.245 -5.309 3.635 1.00 0.00 N ATOM 159 NH2 ARG A 21 -6.386 -5.870 3.368 1.00 0.00 N ATOM 0 H ARG A 21 -1.258 -9.311 0.830 1.00 0.00 H new ATOM 0 HA ARG A 21 -1.991 -11.335 2.813 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -3.857 -9.909 0.857 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -4.163 -10.336 2.529 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -1.907 -8.414 2.293 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -3.369 -7.777 1.567 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -3.588 -9.036 4.309 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -2.859 -7.447 4.186 1.00 0.00 H new ATOM 0 HE ARG A 21 -5.670 -8.175 3.412 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -3.265 -5.567 3.749 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -4.515 -4.326 3.618 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -7.118 -6.573 3.269 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -6.626 -4.879 3.355 1.00 0.00 H new ATOM 160 N GLN A 22 -2.691 -11.860 -0.419 1.00 0.00 N ATOM 161 CA GLN A 22 -2.827 -12.878 -1.510 1.00 0.00 C ATOM 162 C GLN A 22 -1.665 -13.948 -1.482 1.00 0.00 C ATOM 163 O GLN A 22 -1.771 -15.003 -0.856 1.00 0.00 O ATOM 164 CB GLN A 22 -2.931 -12.098 -2.863 1.00 0.00 C ATOM 165 CG GLN A 22 -4.091 -11.053 -2.915 1.00 0.00 C ATOM 166 CD GLN A 22 -4.919 -10.851 -4.192 1.00 0.00 C ATOM 167 OE1 GLN A 22 -5.985 -11.431 -4.338 1.00 0.00 O ATOM 168 NE2 GLN A 22 -4.521 -10.060 -5.156 1.00 0.00 N ATOM 0 H GLN A 22 -2.784 -10.901 -0.755 1.00 0.00 H new ATOM 0 HA GLN A 22 -3.730 -13.473 -1.369 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.987 -11.585 -3.047 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -3.067 -12.815 -3.673 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.790 -11.312 -2.120 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -3.660 -10.085 -2.658 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -3.637 -9.558 -5.072 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -5.095 -9.945 -5.991 1.00 0.00 H new ATOM 169 N SER A 23 -0.530 -13.614 -2.128 1.00 0.00 N ATOM 170 CA SER A 23 0.789 -14.327 -2.041 1.00 0.00 C ATOM 171 C SER A 23 0.698 -15.852 -1.630 1.00 0.00 C ATOM 172 O SER A 23 0.607 -16.119 -0.427 1.00 0.00 O ATOM 173 CB SER A 23 1.724 -13.563 -1.058 1.00 0.00 C ATOM 174 OG SER A 23 2.996 -14.198 -0.908 1.00 0.00 O ATOM 0 H SER A 23 -0.491 -12.809 -2.754 1.00 0.00 H new ATOM 0 HA SER A 23 1.196 -14.329 -3.052 1.00 0.00 H new ATOM 0 HB2 SER A 23 1.870 -12.545 -1.418 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.240 -13.491 -0.084 1.00 0.00 H new ATOM 0 HG SER A 23 3.548 -13.682 -0.284 1.00 0.00 H new ATOM 175 N PRO A 24 0.789 -16.881 -2.522 1.00 0.00 N ATOM 176 CA PRO A 24 0.776 -18.353 -2.217 1.00 0.00 C ATOM 177 C PRO A 24 0.813 -18.772 -0.705 1.00 0.00 C ATOM 178 O PRO A 24 1.818 -19.225 -0.155 1.00 0.00 O ATOM 179 CB PRO A 24 1.997 -18.769 -3.090 1.00 0.00 C ATOM 180 CG PRO A 24 1.706 -18.014 -4.407 1.00 0.00 C ATOM 181 CD PRO A 24 1.022 -16.711 -3.991 1.00 0.00 C ATOM 0 HA PRO A 24 -0.160 -18.863 -2.446 1.00 0.00 H new ATOM 0 HB2 PRO A 24 2.943 -18.464 -2.643 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.047 -19.848 -3.238 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.626 -17.816 -4.957 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.064 -18.602 -5.062 1.00 0.00 H new ATOM 0 HD2 PRO A 24 1.651 -15.845 -4.198 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.086 -16.561 -4.529 1.00 0.00 H new ATOM 182 N LEU A 25 -0.319 -18.543 0.007 1.00 0.00 N ATOM 183 CA LEU A 25 -0.666 -19.143 1.336 1.00 0.00 C ATOM 184 C LEU A 25 0.247 -20.357 1.757 1.00 0.00 C ATOM 185 O LEU A 25 0.459 -21.291 0.978 1.00 0.00 O ATOM 186 CB LEU A 25 -2.168 -19.580 1.322 1.00 0.00 C ATOM 187 CG LEU A 25 -3.085 -19.102 0.165 1.00 0.00 C ATOM 188 CD1 LEU A 25 -3.229 -17.570 0.083 1.00 0.00 C ATOM 189 CD2 LEU A 25 -2.555 -19.621 -1.183 1.00 0.00 C ATOM 0 H LEU A 25 -1.046 -17.914 -0.334 1.00 0.00 H new ATOM 0 HA LEU A 25 -0.488 -18.370 2.084 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.193 -20.670 1.331 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.616 -19.243 2.257 1.00 0.00 H new ATOM 0 HG LEU A 25 -4.072 -19.511 0.380 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -3.884 -17.310 -0.749 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -3.657 -17.194 1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -2.248 -17.120 -0.073 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -3.207 -19.279 -1.986 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.546 -19.242 -1.348 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -2.535 -20.711 -1.171 1.00 0.00 H new ATOM 190 N GLY A 26 0.799 -20.337 2.988 1.00 0.00 N ATOM 191 CA GLY A 26 1.815 -21.332 3.476 1.00 0.00 C ATOM 192 C GLY A 26 1.197 -22.519 4.307 1.00 0.00 C ATOM 193 O GLY A 26 1.397 -22.613 5.522 1.00 0.00 O ATOM 0 H GLY A 26 0.561 -19.632 3.686 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.349 -21.741 2.619 1.00 0.00 H new ATOM 0 HA3 GLY A 26 2.550 -20.814 4.092 1.00 0.00 H new HETATM 194 N NH2 A 27 0.486 -23.455 3.645 1.00 0.00 N TER 195 NH2 A 27