USER MOD reduce.3.24.130724 H: found=0, std=0, add=79, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 68 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 26 SER OG : rot -34:sc= 0.386 USER MOD Single : A 27 ASN : amide:sc= -2.25! C(o=-2.3!,f=-2.2!) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 25 -5.311 0.053 5.903 1.00 0.00 N ATOM 2 CA GLY A 25 -5.756 1.055 4.950 1.00 0.00 C ATOM 3 C GLY A 25 -6.410 0.400 3.731 1.00 0.00 C ATOM 4 O GLY A 25 -6.523 -0.823 3.665 1.00 0.00 O ATOM 0 HA2 GLY A 25 -6.466 1.729 5.430 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -4.908 1.661 4.631 1.00 0.00 H new ATOM 8 N SER A 26 -6.825 1.244 2.796 1.00 0.00 N ATOM 9 CA SER A 26 -7.463 0.762 1.585 1.00 0.00 C ATOM 10 C SER A 26 -6.415 0.179 0.636 1.00 0.00 C ATOM 11 O SER A 26 -6.754 -0.336 -0.429 1.00 0.00 O ATOM 12 CB SER A 26 -8.243 1.882 0.891 1.00 0.00 C ATOM 13 OG SER A 26 -8.996 1.399 -0.219 1.00 0.00 O ATOM 0 H SER A 26 -6.731 2.258 2.854 1.00 0.00 H new ATOM 0 HA SER A 26 -8.169 -0.021 1.860 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.915 2.354 1.608 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.549 2.651 0.551 1.00 0.00 H new ATOM 0 HG SER A 26 -8.506 0.670 -0.654 1.00 0.00 H new ATOM 18 N ASN A 27 -5.163 0.279 1.056 1.00 0.00 N ATOM 19 CA ASN A 27 -4.061 -0.232 0.256 1.00 0.00 C ATOM 20 C ASN A 27 -2.776 0.505 0.636 1.00 0.00 C ATOM 21 O ASN A 27 -1.679 -0.025 0.467 1.00 0.00 O ATOM 22 CB ASN A 27 -4.313 -0.004 -1.236 1.00 0.00 C ATOM 23 CG ASN A 27 -4.760 -1.299 -1.920 1.00 0.00 C ATOM 24 OD1 ASN A 27 -5.873 -1.423 -2.403 1.00 0.00 O ATOM 25 ND2 ASN A 27 -3.832 -2.251 -1.934 1.00 0.00 N ATOM 0 H ASN A 27 -4.886 0.706 1.940 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.972 -1.301 0.448 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -5.076 0.763 -1.367 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.404 0.367 -1.710 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.032 -3.152 -2.368 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -2.920 -2.080 -1.511 1.00 0.00 H new ATOM 31 N LYS A 28 -2.953 1.716 1.144 1.00 0.00 N ATOM 32 CA LYS A 28 -1.820 2.530 1.550 1.00 0.00 C ATOM 33 C LYS A 28 -0.795 1.649 2.266 1.00 0.00 C ATOM 34 O LYS A 28 0.410 1.851 2.122 1.00 0.00 O ATOM 35 CB LYS A 28 -2.291 3.726 2.382 1.00 0.00 C ATOM 36 CG LYS A 28 -3.208 4.636 1.562 1.00 0.00 C ATOM 37 CD LYS A 28 -2.396 5.526 0.619 1.00 0.00 C ATOM 38 CE LYS A 28 -2.814 6.992 0.752 1.00 0.00 C ATOM 39 NZ LYS A 28 -3.678 7.390 -0.381 1.00 0.00 N ATOM 0 H LYS A 28 -3.864 2.153 1.284 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.323 2.953 0.677 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.820 3.372 3.267 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.428 4.293 2.732 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.906 4.030 0.985 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.803 5.257 2.231 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.334 5.425 0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.538 5.196 -0.410 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -3.346 7.141 1.692 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.929 7.627 0.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.952 8.388 -0.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -3.159 7.267 -1.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.531 6.796 -0.392 1.00 0.00 H new ATOM 48 N GLY A 29 -1.310 0.691 3.023 1.00 0.00 N ATOM 49 CA GLY A 29 -0.454 -0.221 3.761 1.00 0.00 C ATOM 50 C GLY A 29 0.529 -0.928 2.826 1.00 0.00 C ATOM 51 O GLY A 29 1.711 -1.054 3.141 1.00 0.00 O ATOM 0 H GLY A 29 -2.310 0.527 3.141 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.096 0.329 4.525 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.065 -0.960 4.279 1.00 0.00 H new ATOM 55 N ALA A 30 0.003 -1.374 1.694 1.00 0.00 N ATOM 56 CA ALA A 30 0.819 -2.065 0.711 1.00 0.00 C ATOM 57 C ALA A 30 1.539 -1.036 -0.163 1.00 0.00 C ATOM 58 O ALA A 30 2.629 -1.299 -0.671 1.00 0.00 O ATOM 59 CB ALA A 30 -0.059 -3.013 -0.108 1.00 0.00 C ATOM 0 H ALA A 30 -0.978 -1.270 1.436 1.00 0.00 H new ATOM 0 HA ALA A 30 1.580 -2.670 1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.554 -3.531 -0.845 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.523 -3.743 0.555 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.834 -2.441 -0.618 1.00 0.00 H new ATOM 65 N ILE A 31 0.900 0.115 -0.314 1.00 0.00 N ATOM 66 CA ILE A 31 1.466 1.185 -1.118 1.00 0.00 C ATOM 67 C ILE A 31 2.941 1.367 -0.754 1.00 0.00 C ATOM 68 O ILE A 31 3.730 1.844 -1.568 1.00 0.00 O ATOM 69 CB ILE A 31 0.634 2.462 -0.973 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.766 2.273 -1.559 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.358 3.660 -1.589 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.703 1.580 -2.922 1.00 0.00 C ATOM 0 H ILE A 31 -0.004 0.330 0.107 1.00 0.00 H new ATOM 0 HA ILE A 31 1.429 0.926 -2.176 1.00 0.00 H new ATOM 0 HB ILE A 31 0.512 2.672 0.089 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.373 1.681 -0.874 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.254 3.242 -1.662 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.746 4.554 -1.473 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.313 3.806 -1.085 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.532 3.475 -2.649 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.712 1.458 -3.315 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.115 2.186 -3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.236 0.601 -2.811 1.00 0.00 H new ATOM 83 N ILE A 32 3.267 0.977 0.470 1.00 0.00 N ATOM 84 CA ILE A 32 4.633 1.091 0.952 1.00 0.00 C ATOM 85 C ILE A 32 5.574 0.380 -0.023 1.00 0.00 C ATOM 86 O ILE A 32 6.777 0.637 -0.028 1.00 0.00 O ATOM 87 CB ILE A 32 4.737 0.581 2.390 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.046 1.539 3.364 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.195 0.325 2.776 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.652 1.428 4.764 1.00 0.00 C ATOM 0 H ILE A 32 2.609 0.582 1.142 1.00 0.00 H new ATOM 0 HA ILE A 32 4.940 2.136 0.986 1.00 0.00 H new ATOM 0 HB ILE A 32 4.214 -0.373 2.452 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.142 2.563 3.002 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.980 1.314 3.406 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.241 -0.037 3.803 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.622 -0.423 2.108 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.762 1.252 2.692 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.143 2.119 5.436 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.533 0.409 5.132 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.712 1.677 4.722 1.00 0.00 H new ATOM 101 N GLY A 33 4.991 -0.499 -0.824 1.00 0.00 N ATOM 102 CA GLY A 33 5.762 -1.249 -1.800 1.00 0.00 C ATOM 103 C GLY A 33 6.533 -0.308 -2.728 1.00 0.00 C ATOM 104 O GLY A 33 7.421 -0.743 -3.460 1.00 0.00 O ATOM 0 H GLY A 33 3.993 -0.709 -0.817 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.459 -1.912 -1.287 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.096 -1.880 -2.388 1.00 0.00 H new ATOM 108 N LEU A 34 6.167 0.964 -2.668 1.00 0.00 N ATOM 109 CA LEU A 34 6.813 1.969 -3.494 1.00 0.00 C ATOM 110 C LEU A 34 6.540 3.356 -2.908 1.00 0.00 C ATOM 111 O LEU A 34 6.227 4.292 -3.642 1.00 0.00 O ATOM 112 CB LEU A 34 6.380 1.821 -4.954 1.00 0.00 C ATOM 113 CG LEU A 34 7.334 2.405 -5.999 1.00 0.00 C ATOM 114 CD1 LEU A 34 8.028 1.293 -6.789 1.00 0.00 C ATOM 115 CD2 LEU A 34 6.608 3.391 -6.914 1.00 0.00 C ATOM 0 H LEU A 34 5.431 1.322 -2.059 1.00 0.00 H new ATOM 0 HA LEU A 34 7.894 1.829 -3.491 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.245 0.760 -5.167 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.407 2.297 -5.074 1.00 0.00 H new ATOM 0 HG LEU A 34 8.112 2.963 -5.478 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.700 1.734 -7.525 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.600 0.664 -6.106 1.00 0.00 H new ATOM 0 HD13 LEU A 34 7.279 0.687 -7.299 1.00 0.00 H new ATOM 0 HD21 LEU A 34 7.309 3.791 -7.647 1.00 0.00 H new ATOM 0 HD22 LEU A 34 5.796 2.878 -7.430 1.00 0.00 H new ATOM 0 HD23 LEU A 34 6.200 4.208 -6.318 1.00 0.00 H new ATOM 126 N MET A 35 6.669 3.443 -1.593 1.00 0.00 N ATOM 127 CA MET A 35 6.440 4.701 -0.900 1.00 0.00 C ATOM 128 C MET A 35 7.187 5.848 -1.585 1.00 0.00 C ATOM 129 O MET A 35 8.339 5.690 -1.987 1.00 0.00 O ATOM 130 CB MET A 35 6.911 4.577 0.550 1.00 0.00 C ATOM 131 CG MET A 35 5.751 4.792 1.524 1.00 0.00 C ATOM 132 SD MET A 35 6.159 6.083 2.686 1.00 0.00 S ATOM 133 CE MET A 35 6.947 5.115 3.962 1.00 0.00 C ATOM 0 H MET A 35 6.929 2.664 -0.988 1.00 0.00 H new ATOM 0 HA MET A 35 5.373 4.921 -0.927 1.00 0.00 H new ATOM 0 HB2 MET A 35 7.348 3.591 0.711 1.00 0.00 H new ATOM 0 HB3 MET A 35 7.695 5.309 0.745 1.00 0.00 H new ATOM 0 HG2 MET A 35 4.849 5.059 0.974 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.537 3.866 2.057 1.00 0.00 H new ATOM 0 HE1 MET A 35 7.266 5.771 4.772 1.00 0.00 H new ATOM 0 HE2 MET A 35 6.242 4.379 4.348 1.00 0.00 H new ATOM 0 HE3 MET A 35 7.815 4.603 3.547 1.00 0.00 H new TER 141 MET A 35