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 Set 1.1: A 26 SER OG : rot 180:sc= 0.579 USER MOD Set 1.2: A 27 ASN : amide:sc= -0.504 K(o=0.075,f=0.58) 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 -8.616 0.558 6.195 1.00 0.00 N ATOM 2 CA GLY A 25 -7.557 1.147 5.395 1.00 0.00 C ATOM 3 C GLY A 25 -7.468 0.476 4.023 1.00 0.00 C ATOM 4 O GLY A 25 -7.654 -0.734 3.906 1.00 0.00 O ATOM 0 HA2 GLY A 25 -7.741 2.214 5.271 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.605 1.046 5.915 1.00 0.00 H new ATOM 8 N SER A 26 -7.184 1.291 3.018 1.00 0.00 N ATOM 9 CA SER A 26 -7.069 0.791 1.657 1.00 0.00 C ATOM 10 C SER A 26 -5.786 -0.030 1.509 1.00 0.00 C ATOM 11 O SER A 26 -5.318 -0.634 2.473 1.00 0.00 O ATOM 12 CB SER A 26 -7.083 1.939 0.646 1.00 0.00 C ATOM 13 OG SER A 26 -7.211 1.469 -0.693 1.00 0.00 O ATOM 0 H SER A 26 -7.030 2.294 3.118 1.00 0.00 H new ATOM 0 HA SER A 26 -7.928 0.152 1.453 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.909 2.613 0.874 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.164 2.517 0.741 1.00 0.00 H new ATOM 0 HG SER A 26 -7.218 2.232 -1.308 1.00 0.00 H new ATOM 18 N ASN A 27 -5.257 -0.026 0.295 1.00 0.00 N ATOM 19 CA ASN A 27 -4.038 -0.764 0.009 1.00 0.00 C ATOM 20 C ASN A 27 -2.830 0.061 0.455 1.00 0.00 C ATOM 21 O ASN A 27 -1.690 -0.384 0.332 1.00 0.00 O ATOM 22 CB ASN A 27 -3.898 -1.034 -1.491 1.00 0.00 C ATOM 23 CG ASN A 27 -4.842 -2.152 -1.938 1.00 0.00 C ATOM 24 OD1 ASN A 27 -4.427 -3.232 -2.324 1.00 0.00 O ATOM 25 ND2 ASN A 27 -6.131 -1.833 -1.865 1.00 0.00 N ATOM 0 H ASN A 27 -5.649 0.476 -0.502 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.084 -1.712 0.544 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.116 -0.124 -2.050 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -2.868 -1.309 -1.720 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.841 -2.511 -2.142 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.410 -0.910 -1.532 1.00 0.00 H new ATOM 31 N LYS A 28 -3.122 1.249 0.965 1.00 0.00 N ATOM 32 CA LYS A 28 -2.073 2.140 1.432 1.00 0.00 C ATOM 33 C LYS A 28 -1.019 1.329 2.189 1.00 0.00 C ATOM 34 O LYS A 28 0.173 1.622 2.105 1.00 0.00 O ATOM 35 CB LYS A 28 -2.670 3.288 2.249 1.00 0.00 C ATOM 36 CG LYS A 28 -3.613 4.137 1.394 1.00 0.00 C ATOM 37 CD LYS A 28 -2.827 5.095 0.497 1.00 0.00 C ATOM 38 CE LYS A 28 -3.364 6.522 0.613 1.00 0.00 C ATOM 39 NZ LYS A 28 -2.974 7.322 -0.569 1.00 0.00 N ATOM 0 H LYS A 28 -4.069 1.615 1.065 1.00 0.00 H new ATOM 0 HA LYS A 28 -1.568 2.609 0.588 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.212 2.886 3.105 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -1.869 3.913 2.644 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.237 3.487 0.780 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.283 4.705 2.040 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -1.773 5.076 0.774 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -2.890 4.762 -0.539 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -4.450 6.502 0.703 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -2.978 6.989 1.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -3.347 8.288 -0.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.937 7.357 -0.638 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -3.363 6.884 -1.428 1.00 0.00 H new ATOM 48 N GLY A 29 -1.497 0.327 2.911 1.00 0.00 N ATOM 49 CA GLY A 29 -0.610 -0.529 3.683 1.00 0.00 C ATOM 50 C GLY A 29 0.463 -1.153 2.790 1.00 0.00 C ATOM 51 O GLY A 29 1.634 -1.200 3.161 1.00 0.00 O ATOM 0 H GLY A 29 -2.486 0.088 2.978 1.00 0.00 H new ATOM 0 HA2 GLY A 29 -0.137 0.052 4.475 1.00 0.00 H new ATOM 0 HA3 GLY A 29 -1.188 -1.316 4.167 1.00 0.00 H new ATOM 55 N ALA A 30 0.023 -1.620 1.629 1.00 0.00 N ATOM 56 CA ALA A 30 0.932 -2.241 0.681 1.00 0.00 C ATOM 57 C ALA A 30 1.613 -1.154 -0.153 1.00 0.00 C ATOM 58 O ALA A 30 2.738 -1.335 -0.617 1.00 0.00 O ATOM 59 CB ALA A 30 0.162 -3.242 -0.183 1.00 0.00 C ATOM 0 H ALA A 30 -0.950 -1.580 1.325 1.00 0.00 H new ATOM 0 HA ALA A 30 1.713 -2.794 1.203 1.00 0.00 H new ATOM 0 HB1 ALA A 30 0.843 -3.708 -0.895 1.00 0.00 H new ATOM 0 HB2 ALA A 30 -0.278 -4.009 0.454 1.00 0.00 H new ATOM 0 HB3 ALA A 30 -0.628 -2.723 -0.725 1.00 0.00 H new ATOM 65 N ILE A 31 0.902 -0.047 -0.318 1.00 0.00 N ATOM 66 CA ILE A 31 1.423 1.069 -1.088 1.00 0.00 C ATOM 67 C ILE A 31 2.864 1.353 -0.655 1.00 0.00 C ATOM 68 O ILE A 31 3.651 1.898 -1.426 1.00 0.00 O ATOM 69 CB ILE A 31 0.497 2.280 -0.971 1.00 0.00 C ATOM 70 CG1 ILE A 31 -0.858 1.999 -1.626 1.00 0.00 C ATOM 71 CG2 ILE A 31 1.160 3.535 -1.541 1.00 0.00 C ATOM 72 CD1 ILE A 31 -0.678 1.329 -2.991 1.00 0.00 C ATOM 0 H ILE A 31 -0.030 0.100 0.069 1.00 0.00 H new ATOM 0 HA ILE A 31 1.451 0.820 -2.149 1.00 0.00 H new ATOM 0 HB ILE A 31 0.311 2.467 0.087 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -1.454 1.357 -0.977 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -1.409 2.932 -1.744 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.480 4.381 -1.445 1.00 0.00 H new ATOM 0 HG22 ILE A 31 2.078 3.743 -0.991 1.00 0.00 H new ATOM 0 HG23 ILE A 31 1.395 3.376 -2.593 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -1.655 1.140 -3.435 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -0.103 1.984 -3.645 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -0.148 0.385 -2.866 1.00 0.00 H new ATOM 83 N ILE A 32 3.163 0.970 0.577 1.00 0.00 N ATOM 84 CA ILE A 32 4.495 1.177 1.122 1.00 0.00 C ATOM 85 C ILE A 32 5.527 0.538 0.191 1.00 0.00 C ATOM 86 O ILE A 32 6.710 0.873 0.246 1.00 0.00 O ATOM 87 CB ILE A 32 4.568 0.667 2.563 1.00 0.00 C ATOM 88 CG1 ILE A 32 3.754 1.560 3.502 1.00 0.00 C ATOM 89 CG2 ILE A 32 6.021 0.528 3.021 1.00 0.00 C ATOM 90 CD1 ILE A 32 4.303 1.498 4.930 1.00 0.00 C ATOM 0 H ILE A 32 2.507 0.518 1.214 1.00 0.00 H new ATOM 0 HA ILE A 32 4.726 2.241 1.172 1.00 0.00 H new ATOM 0 HB ILE A 32 4.122 -0.327 2.597 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.779 2.589 3.143 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.711 1.245 3.496 1.00 0.00 H new ATOM 0 HG21 ILE A 32 6.045 0.164 4.048 1.00 0.00 H new ATOM 0 HG22 ILE A 32 6.541 -0.178 2.373 1.00 0.00 H new ATOM 0 HG23 ILE A 32 6.514 1.499 2.968 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.707 2.141 5.577 1.00 0.00 H new ATOM 0 HD12 ILE A 32 4.254 0.472 5.294 1.00 0.00 H new ATOM 0 HD13 ILE A 32 5.339 1.837 4.937 1.00 0.00 H new ATOM 101 N GLY A 33 5.042 -0.370 -0.644 1.00 0.00 N ATOM 102 CA GLY A 33 5.908 -1.058 -1.586 1.00 0.00 C ATOM 103 C GLY A 33 6.655 -0.061 -2.474 1.00 0.00 C ATOM 104 O GLY A 33 7.601 -0.429 -3.168 1.00 0.00 O ATOM 0 H GLY A 33 4.061 -0.645 -0.687 1.00 0.00 H new ATOM 0 HA2 GLY A 33 6.624 -1.675 -1.043 1.00 0.00 H new ATOM 0 HA3 GLY A 33 5.315 -1.730 -2.207 1.00 0.00 H new ATOM 108 N LEU A 34 6.200 1.183 -2.424 1.00 0.00 N ATOM 109 CA LEU A 34 6.812 2.236 -3.216 1.00 0.00 C ATOM 110 C LEU A 34 6.399 3.598 -2.654 1.00 0.00 C ATOM 111 O LEU A 34 6.052 4.505 -3.407 1.00 0.00 O ATOM 112 CB LEU A 34 6.479 2.056 -4.698 1.00 0.00 C ATOM 113 CG LEU A 34 7.628 2.296 -5.678 1.00 0.00 C ATOM 114 CD1 LEU A 34 7.362 1.604 -7.016 1.00 0.00 C ATOM 115 CD2 LEU A 34 7.897 3.793 -5.851 1.00 0.00 C ATOM 0 H LEU A 34 5.415 1.485 -1.847 1.00 0.00 H new ATOM 0 HA LEU A 34 7.898 2.179 -3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 34 6.108 1.042 -4.846 1.00 0.00 H new ATOM 0 HB3 LEU A 34 5.664 2.734 -4.952 1.00 0.00 H new ATOM 0 HG LEU A 34 8.531 1.852 -5.260 1.00 0.00 H new ATOM 0 HD11 LEU A 34 8.195 1.791 -7.694 1.00 0.00 H new ATOM 0 HD12 LEU A 34 7.258 0.531 -6.856 1.00 0.00 H new ATOM 0 HD13 LEU A 34 6.444 1.996 -7.452 1.00 0.00 H new ATOM 0 HD21 LEU A 34 8.719 3.936 -6.553 1.00 0.00 H new ATOM 0 HD22 LEU A 34 7.002 4.281 -6.236 1.00 0.00 H new ATOM 0 HD23 LEU A 34 8.162 4.229 -4.888 1.00 0.00 H new ATOM 126 N MET A 35 6.447 3.696 -1.333 1.00 0.00 N ATOM 127 CA MET A 35 6.082 4.932 -0.661 1.00 0.00 C ATOM 128 C MET A 35 6.702 6.142 -1.363 1.00 0.00 C ATOM 129 O MET A 35 7.816 6.062 -1.877 1.00 0.00 O ATOM 130 CB MET A 35 6.559 4.883 0.792 1.00 0.00 C ATOM 131 CG MET A 35 8.072 5.098 0.880 1.00 0.00 C ATOM 132 SD MET A 35 8.427 6.824 1.162 1.00 0.00 S ATOM 133 CE MET A 35 10.104 6.700 1.761 1.00 0.00 C ATOM 0 H MET A 35 6.733 2.940 -0.711 1.00 0.00 H new ATOM 0 HA MET A 35 4.997 5.035 -0.693 1.00 0.00 H new ATOM 0 HB2 MET A 35 6.045 5.648 1.373 1.00 0.00 H new ATOM 0 HB3 MET A 35 6.299 3.920 1.232 1.00 0.00 H new ATOM 0 HG2 MET A 35 8.487 4.496 1.688 1.00 0.00 H new ATOM 0 HG3 MET A 35 8.549 4.766 -0.042 1.00 0.00 H new ATOM 0 HE1 MET A 35 10.484 7.696 1.987 1.00 0.00 H new ATOM 0 HE2 MET A 35 10.124 6.090 2.664 1.00 0.00 H new ATOM 0 HE3 MET A 35 10.730 6.238 0.998 1.00 0.00 H new TER 141 MET A 35