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 14:sc= 0.492 USER MOD Single : A 27 ASN : amide:sc= -0.357 K(o=-0.36,f=-3.1!) 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 -8.040 -2.384 5.564 1.00 0.00 N ATOM 2 CA GLY A 25 -8.035 -0.940 5.405 1.00 0.00 C ATOM 3 C GLY A 25 -7.831 -0.550 3.939 1.00 0.00 C ATOM 4 O GLY A 25 -8.291 -1.248 3.037 1.00 0.00 O ATOM 0 HA2 GLY A 25 -8.977 -0.528 5.767 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -7.242 -0.506 6.014 1.00 0.00 H new ATOM 8 N SER A 26 -7.140 0.565 3.747 1.00 0.00 N ATOM 9 CA SER A 26 -6.870 1.056 2.407 1.00 0.00 C ATOM 10 C SER A 26 -5.760 0.225 1.759 1.00 0.00 C ATOM 11 O SER A 26 -5.586 -0.948 2.087 1.00 0.00 O ATOM 12 CB SER A 26 -6.481 2.535 2.431 1.00 0.00 C ATOM 13 OG SER A 26 -6.477 3.107 1.125 1.00 0.00 O ATOM 0 H SER A 26 -6.759 1.142 4.497 1.00 0.00 H new ATOM 0 HA SER A 26 -7.781 0.957 1.816 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.178 3.083 3.065 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.492 2.643 2.877 1.00 0.00 H new ATOM 0 HG SER A 26 -6.934 2.504 0.502 1.00 0.00 H new ATOM 18 N ASN A 27 -5.036 0.866 0.853 1.00 0.00 N ATOM 19 CA ASN A 27 -3.949 0.201 0.157 1.00 0.00 C ATOM 20 C ASN A 27 -2.615 0.785 0.629 1.00 0.00 C ATOM 21 O ASN A 27 -1.563 0.179 0.430 1.00 0.00 O ATOM 22 CB ASN A 27 -4.050 0.414 -1.355 1.00 0.00 C ATOM 23 CG ASN A 27 -4.465 -0.877 -2.063 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.590 -1.932 -1.464 1.00 0.00 O ATOM 25 ND2 ASN A 27 -4.670 -0.734 -3.370 1.00 0.00 N ATOM 0 H ASN A 27 -5.182 1.839 0.585 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.011 -0.865 0.375 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.775 1.199 -1.568 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.090 0.754 -1.743 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.950 -1.537 -3.933 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.547 0.179 -3.809 1.00 0.00 H new ATOM 31 N LYS A 28 -2.702 1.955 1.243 1.00 0.00 N ATOM 32 CA LYS A 28 -1.516 2.628 1.745 1.00 0.00 C ATOM 33 C LYS A 28 -0.592 1.600 2.403 1.00 0.00 C ATOM 34 O LYS A 28 0.629 1.706 2.305 1.00 0.00 O ATOM 35 CB LYS A 28 -1.905 3.784 2.667 1.00 0.00 C ATOM 36 CG LYS A 28 -2.717 4.838 1.914 1.00 0.00 C ATOM 37 CD LYS A 28 -1.806 5.731 1.068 1.00 0.00 C ATOM 38 CE LYS A 28 -2.115 7.210 1.302 1.00 0.00 C ATOM 39 NZ LYS A 28 -3.238 7.648 0.443 1.00 0.00 N ATOM 0 H LYS A 28 -3.576 2.455 1.405 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.959 3.080 0.925 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.487 3.404 3.507 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.007 4.241 3.082 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.449 4.348 1.272 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.274 5.449 2.624 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.763 5.530 1.315 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -1.935 5.492 0.012 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.366 7.374 2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -1.231 7.810 1.089 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.434 8.655 0.615 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -2.985 7.510 -0.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -4.085 7.087 0.666 1.00 0.00 H new ATOM 48 N GLY A 29 -1.212 0.628 3.056 1.00 0.00 N ATOM 49 CA GLY A 29 -0.460 -0.418 3.730 1.00 0.00 C ATOM 50 C GLY A 29 0.476 -1.135 2.755 1.00 0.00 C ATOM 51 O GLY A 29 1.630 -1.406 3.082 1.00 0.00 O ATOM 0 H GLY A 29 -2.225 0.542 3.133 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.120 0.014 4.545 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.148 -1.137 4.174 1.00 0.00 H new ATOM 55 N ALA A 30 -0.058 -1.422 1.576 1.00 0.00 N ATOM 56 CA ALA A 30 0.715 -2.104 0.551 1.00 0.00 C ATOM 57 C ALA A 30 1.543 -1.076 -0.224 1.00 0.00 C ATOM 58 O ALA A 30 2.610 -1.398 -0.744 1.00 0.00 O ATOM 59 CB ALA A 30 -0.228 -2.897 -0.356 1.00 0.00 C ATOM 0 H ALA A 30 -1.016 -1.195 1.308 1.00 0.00 H new ATOM 0 HA ALA A 30 1.408 -2.815 1.001 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.351 -3.409 -1.125 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.772 -3.632 0.238 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.936 -2.216 -0.828 1.00 0.00 H new ATOM 65 N ILE A 31 1.021 0.140 -0.276 1.00 0.00 N ATOM 66 CA ILE A 31 1.698 1.216 -0.979 1.00 0.00 C ATOM 67 C ILE A 31 3.178 1.221 -0.589 1.00 0.00 C ATOM 68 O ILE A 31 4.022 1.689 -1.351 1.00 0.00 O ATOM 69 CB ILE A 31 0.991 2.549 -0.726 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.403 2.558 -1.355 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.845 3.724 -1.210 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.368 1.995 -2.777 1.00 0.00 C ATOM 0 H ILE A 31 0.136 0.404 0.158 1.00 0.00 H new ATOM 0 HA ILE A 31 1.652 1.057 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 31 0.860 2.667 0.350 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.085 1.968 -0.743 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.791 3.576 -1.373 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.319 4.659 -1.018 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.796 3.726 -0.677 1.00 0.00 H new ATOM 0 HG23 ILE A 31 2.029 3.624 -2.280 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.372 2.013 -3.200 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.296 2.602 -3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.003 0.968 -2.753 1.00 0.00 H new ATOM 83 N ILE A 32 3.446 0.696 0.597 1.00 0.00 N ATOM 84 CA ILE A 32 4.809 0.634 1.097 1.00 0.00 C ATOM 85 C ILE A 32 5.693 -0.076 0.069 1.00 0.00 C ATOM 86 O ILE A 32 6.915 0.063 0.094 1.00 0.00 O ATOM 87 CB ILE A 32 4.843 -0.009 2.485 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.238 0.926 3.536 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.262 -0.445 2.854 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.790 0.613 4.928 1.00 0.00 C ATOM 0 H ILE A 32 2.743 0.310 1.227 1.00 0.00 H new ATOM 0 HA ILE A 32 5.213 1.638 1.227 1.00 0.00 H new ATOM 0 HB ILE A 32 4.228 -0.908 2.460 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.459 1.962 3.277 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.153 0.823 3.539 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.257 -0.899 3.845 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.621 -1.171 2.124 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.921 0.424 2.856 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.345 1.291 5.657 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.546 -0.416 5.193 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.872 0.741 4.927 1.00 0.00 H new ATOM 101 N GLY A 33 5.040 -0.821 -0.811 1.00 0.00 N ATOM 102 CA GLY A 33 5.752 -1.553 -1.845 1.00 0.00 C ATOM 103 C GLY A 33 6.660 -0.622 -2.650 1.00 0.00 C ATOM 104 O GLY A 33 7.532 -1.082 -3.386 1.00 0.00 O ATOM 0 H GLY A 33 4.026 -0.933 -0.829 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.348 -2.344 -1.390 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.037 -2.035 -2.512 1.00 0.00 H new ATOM 108 N LEU A 34 6.424 0.671 -2.483 1.00 0.00 N ATOM 109 CA LEU A 34 7.210 1.672 -3.186 1.00 0.00 C ATOM 110 C LEU A 34 7.134 2.999 -2.427 1.00 0.00 C ATOM 111 O LEU A 34 6.943 4.053 -3.032 1.00 0.00 O ATOM 112 CB LEU A 34 6.768 1.773 -4.646 1.00 0.00 C ATOM 113 CG LEU A 34 7.877 2.044 -5.666 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.869 0.991 -6.777 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.773 3.465 -6.223 1.00 0.00 C ATOM 0 H LEU A 34 5.700 1.049 -1.872 1.00 0.00 H new ATOM 0 HA LEU A 34 8.260 1.380 -3.215 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.270 0.843 -4.919 1.00 0.00 H new ATOM 0 HB3 LEU A 34 6.026 2.567 -4.726 1.00 0.00 H new ATOM 0 HG LEU A 34 8.837 1.967 -5.156 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.666 1.207 -7.488 1.00 0.00 H new ATOM 0 HD12 LEU A 34 8.027 0.003 -6.343 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.908 1.012 -7.291 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.572 3.632 -6.945 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.808 3.594 -6.713 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.865 4.183 -5.408 1.00 0.00 H new ATOM 126 N MET A 35 7.287 2.903 -1.115 1.00 0.00 N ATOM 127 CA MET A 35 7.238 4.083 -0.268 1.00 0.00 C ATOM 128 C MET A 35 7.590 3.734 1.180 1.00 0.00 C ATOM 129 O MET A 35 8.747 3.832 1.582 1.00 0.00 O ATOM 130 CB MET A 35 5.835 4.691 -0.320 1.00 0.00 C ATOM 131 CG MET A 35 5.891 6.162 -0.738 1.00 0.00 C ATOM 132 SD MET A 35 4.816 7.134 0.303 1.00 0.00 S ATOM 133 CE MET A 35 3.548 7.567 -0.876 1.00 0.00 C ATOM 0 H MET A 35 7.445 2.027 -0.617 1.00 0.00 H new ATOM 0 HA MET A 35 7.969 4.802 -0.637 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.218 4.132 -1.024 1.00 0.00 H new ATOM 0 HB3 MET A 35 5.361 4.605 0.658 1.00 0.00 H new ATOM 0 HG2 MET A 35 6.914 6.531 -0.663 1.00 0.00 H new ATOM 0 HG3 MET A 35 5.591 6.264 -1.781 1.00 0.00 H new ATOM 0 HE1 MET A 35 2.790 8.179 -0.387 1.00 0.00 H new ATOM 0 HE2 MET A 35 3.992 8.127 -1.699 1.00 0.00 H new ATOM 0 HE3 MET A 35 3.086 6.659 -1.263 1.00 0.00 H new TER 141 MET A 35