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 -54:sc= 0.0924 USER MOD Single : A 27 ASN : amide:sc= 0 X(o=0,f=-0.48) 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 -10.085 1.129 1.997 1.00 0.00 N ATOM 2 CA GLY A 25 -8.990 0.999 1.051 1.00 0.00 C ATOM 3 C GLY A 25 -7.683 1.526 1.648 1.00 0.00 C ATOM 4 O GLY A 25 -7.136 2.519 1.174 1.00 0.00 O ATOM 0 HA2 GLY A 25 -8.870 -0.047 0.770 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.225 1.549 0.140 1.00 0.00 H new ATOM 8 N SER A 26 -7.222 0.836 2.681 1.00 0.00 N ATOM 9 CA SER A 26 -5.991 1.222 3.350 1.00 0.00 C ATOM 10 C SER A 26 -4.796 0.540 2.678 1.00 0.00 C ATOM 11 O SER A 26 -3.875 0.087 3.355 1.00 0.00 O ATOM 12 CB SER A 26 -6.036 0.867 4.837 1.00 0.00 C ATOM 13 OG SER A 26 -5.019 1.536 5.577 1.00 0.00 O ATOM 0 H SER A 26 -7.679 0.012 3.071 1.00 0.00 H new ATOM 0 HA SER A 26 -5.881 2.303 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.013 1.131 5.243 1.00 0.00 H new ATOM 0 HB3 SER A 26 -5.922 -0.210 4.956 1.00 0.00 H new ATOM 0 HG SER A 26 -4.146 1.357 5.169 1.00 0.00 H new ATOM 18 N ASN A 27 -4.852 0.490 1.355 1.00 0.00 N ATOM 19 CA ASN A 27 -3.785 -0.128 0.585 1.00 0.00 C ATOM 20 C ASN A 27 -2.455 0.541 0.935 1.00 0.00 C ATOM 21 O ASN A 27 -1.389 -0.021 0.688 1.00 0.00 O ATOM 22 CB ASN A 27 -4.021 0.043 -0.917 1.00 0.00 C ATOM 23 CG ASN A 27 -4.228 -1.311 -1.598 1.00 0.00 C ATOM 24 OD1 ASN A 27 -3.377 -2.184 -1.572 1.00 0.00 O ATOM 25 ND2 ASN A 27 -5.404 -1.435 -2.208 1.00 0.00 N ATOM 0 H ASN A 27 -5.618 0.867 0.797 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.765 -1.190 0.828 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.894 0.674 -1.082 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.169 0.554 -1.367 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.638 -2.301 -2.693 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.071 -0.664 -2.191 1.00 0.00 H new ATOM 31 N LYS A 28 -2.560 1.734 1.504 1.00 0.00 N ATOM 32 CA LYS A 28 -1.379 2.486 1.890 1.00 0.00 C ATOM 33 C LYS A 28 -0.357 1.536 2.517 1.00 0.00 C ATOM 34 O LYS A 28 0.847 1.698 2.323 1.00 0.00 O ATOM 35 CB LYS A 28 -1.763 3.660 2.794 1.00 0.00 C ATOM 36 CG LYS A 28 -2.679 4.640 2.061 1.00 0.00 C ATOM 37 CD LYS A 28 -1.878 5.540 1.119 1.00 0.00 C ATOM 38 CE LYS A 28 -2.232 7.013 1.335 1.00 0.00 C ATOM 39 NZ LYS A 28 -1.114 7.725 1.992 1.00 0.00 N ATOM 0 H LYS A 28 -3.446 2.198 1.707 1.00 0.00 H new ATOM 0 HA LYS A 28 -0.907 2.930 1.014 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -2.264 3.287 3.687 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -0.863 4.177 3.126 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.428 4.088 1.493 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -3.216 5.252 2.785 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -0.811 5.390 1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.080 5.262 0.085 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.457 7.483 0.378 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -3.130 7.091 1.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.372 8.723 2.131 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -0.918 7.287 2.914 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -0.266 7.667 1.393 1.00 0.00 H new ATOM 48 N GLY A 29 -0.874 0.564 3.255 1.00 0.00 N ATOM 49 CA GLY A 29 -0.021 -0.413 3.911 1.00 0.00 C ATOM 50 C GLY A 29 0.887 -1.115 2.900 1.00 0.00 C ATOM 51 O GLY A 29 2.077 -1.300 3.153 1.00 0.00 O ATOM 0 H GLY A 29 -1.873 0.432 3.413 1.00 0.00 H new ATOM 0 HA2 GLY A 29 0.587 0.081 4.669 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -0.636 -1.151 4.426 1.00 0.00 H new ATOM 55 N ALA A 30 0.292 -1.485 1.775 1.00 0.00 N ATOM 56 CA ALA A 30 1.034 -2.162 0.724 1.00 0.00 C ATOM 57 C ALA A 30 1.751 -1.123 -0.139 1.00 0.00 C ATOM 58 O ALA A 30 2.804 -1.405 -0.710 1.00 0.00 O ATOM 59 CB ALA A 30 0.079 -3.037 -0.090 1.00 0.00 C ATOM 0 H ALA A 30 -0.695 -1.329 1.568 1.00 0.00 H new ATOM 0 HA ALA A 30 1.794 -2.816 1.150 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.634 -3.545 -0.879 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.383 -3.777 0.564 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.696 -2.413 -0.536 1.00 0.00 H new ATOM 65 N ILE A 31 1.153 0.058 -0.207 1.00 0.00 N ATOM 66 CA ILE A 31 1.722 1.141 -0.991 1.00 0.00 C ATOM 67 C ILE A 31 3.219 1.249 -0.692 1.00 0.00 C ATOM 68 O ILE A 31 3.988 1.733 -1.521 1.00 0.00 O ATOM 69 CB ILE A 31 0.951 2.440 -0.750 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.482 2.332 -1.276 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.693 3.637 -1.348 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.508 1.700 -2.669 1.00 0.00 C ATOM 0 H ILE A 31 0.280 0.288 0.268 1.00 0.00 H new ATOM 0 HA ILE A 31 1.623 0.933 -2.056 1.00 0.00 H new ATOM 0 HB ILE A 31 0.888 2.606 0.325 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.081 1.733 -0.590 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.935 3.323 -1.314 1.00 0.00 H new ATOM 0 HG21 ILE A 31 1.123 4.548 -1.163 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.676 3.724 -0.886 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.809 3.494 -2.422 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.538 1.635 -3.020 1.00 0.00 H new ATOM 0 HD12 ILE A 31 0.072 2.314 -3.358 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.076 0.700 -2.623 1.00 0.00 H new ATOM 83 N ILE A 32 3.587 0.792 0.496 1.00 0.00 N ATOM 84 CA ILE A 32 4.978 0.831 0.915 1.00 0.00 C ATOM 85 C ILE A 32 5.842 0.130 -0.133 1.00 0.00 C ATOM 86 O ILE A 32 7.053 0.340 -0.186 1.00 0.00 O ATOM 87 CB ILE A 32 5.129 0.255 2.325 1.00 0.00 C ATOM 88 CG1 ILE A 32 4.526 1.195 3.369 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.593 -0.075 2.627 1.00 0.00 C ATOM 90 CD1 ILE A 32 5.186 0.992 4.735 1.00 0.00 C ATOM 0 H ILE A 32 2.946 0.393 1.182 1.00 0.00 H new ATOM 0 HA ILE A 32 5.329 1.861 0.978 1.00 0.00 H new ATOM 0 HB ILE A 32 4.571 -0.680 2.374 1.00 0.00 H new ATOM 0 HG12 ILE A 32 4.654 2.229 3.049 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.454 1.016 3.449 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.674 -0.483 3.635 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.956 -0.810 1.908 1.00 0.00 H new ATOM 0 HG23 ILE A 32 7.193 0.832 2.553 1.00 0.00 H new ATOM 0 HD11 ILE A 32 4.739 1.673 5.460 1.00 0.00 H new ATOM 0 HD12 ILE A 32 5.036 -0.037 5.062 1.00 0.00 H new ATOM 0 HD13 ILE A 32 6.254 1.195 4.657 1.00 0.00 H new ATOM 101 N GLY A 33 5.187 -0.690 -0.942 1.00 0.00 N ATOM 102 CA GLY A 33 5.880 -1.424 -1.986 1.00 0.00 C ATOM 103 C GLY A 33 6.648 -0.474 -2.907 1.00 0.00 C ATOM 104 O GLY A 33 7.485 -0.910 -3.698 1.00 0.00 O ATOM 0 H GLY A 33 4.183 -0.862 -0.895 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.570 -2.138 -1.537 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.161 -2.000 -2.569 1.00 0.00 H new ATOM 108 N LEU A 34 6.338 0.807 -2.775 1.00 0.00 N ATOM 109 CA LEU A 34 6.989 1.822 -3.585 1.00 0.00 C ATOM 110 C LEU A 34 6.787 3.193 -2.936 1.00 0.00 C ATOM 111 O LEU A 34 6.477 4.168 -3.619 1.00 0.00 O ATOM 112 CB LEU A 34 6.497 1.749 -5.032 1.00 0.00 C ATOM 113 CG LEU A 34 7.535 2.067 -6.110 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.556 0.983 -7.190 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.303 3.459 -6.700 1.00 0.00 C ATOM 0 H LEU A 34 5.644 1.165 -2.119 1.00 0.00 H new ATOM 0 HA LEU A 34 8.063 1.644 -3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.110 0.746 -5.213 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.661 2.439 -5.146 1.00 0.00 H new ATOM 0 HG LEU A 34 8.520 2.074 -5.643 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.303 1.234 -7.943 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.806 0.023 -6.738 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.574 0.918 -7.659 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.054 3.660 -7.464 1.00 0.00 H new ATOM 0 HD22 LEU A 34 6.310 3.504 -7.147 1.00 0.00 H new ATOM 0 HD23 LEU A 34 7.379 4.206 -5.910 1.00 0.00 H new ATOM 126 N MET A 35 6.970 3.224 -1.624 1.00 0.00 N ATOM 127 CA MET A 35 6.814 4.459 -0.875 1.00 0.00 C ATOM 128 C MET A 35 7.063 4.231 0.617 1.00 0.00 C ATOM 129 O MET A 35 7.321 3.105 1.042 1.00 0.00 O ATOM 130 CB MET A 35 5.398 5.003 -1.080 1.00 0.00 C ATOM 131 CG MET A 35 5.177 6.278 -0.264 1.00 0.00 C ATOM 132 SD MET A 35 3.770 7.174 -0.900 1.00 0.00 S ATOM 133 CE MET A 35 2.583 6.842 0.391 1.00 0.00 C ATOM 0 H MET A 35 7.225 2.413 -1.060 1.00 0.00 H new ATOM 0 HA MET A 35 7.547 5.179 -1.239 1.00 0.00 H new ATOM 0 HB2 MET A 35 5.234 5.211 -2.137 1.00 0.00 H new ATOM 0 HB3 MET A 35 4.669 4.248 -0.787 1.00 0.00 H new ATOM 0 HG2 MET A 35 5.014 6.025 0.784 1.00 0.00 H new ATOM 0 HG3 MET A 35 6.067 6.905 -0.306 1.00 0.00 H new ATOM 0 HE1 MET A 35 1.639 7.332 0.152 1.00 0.00 H new ATOM 0 HE2 MET A 35 2.424 5.767 0.471 1.00 0.00 H new ATOM 0 HE3 MET A 35 2.960 7.225 1.339 1.00 0.00 H new TER 141 MET A 35