USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 85 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 3 ASN : amide:sc= 0.757 X(o=1.4,f=1.4) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0103 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.665 USER MOD Single : A 7 CYS SG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 81:sc= 1.22 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.801 25.687 25.290 1.00 0.00 N ATOM 23 CA ASN A 3 47.499 24.408 25.117 1.00 0.00 C ATOM 24 C ASN A 3 46.673 23.468 24.225 1.00 0.00 C ATOM 25 O ASN A 3 45.612 23.020 24.651 1.00 0.00 O ATOM 26 CB ASN A 3 47.777 23.802 26.503 1.00 0.00 C ATOM 27 CG ASN A 3 48.447 22.444 26.365 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.439 22.289 25.675 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.894 21.406 26.945 1.00 0.00 N ATOM 0 HA ASN A 3 48.454 24.562 24.614 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.415 24.472 27.078 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.843 23.699 27.056 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.295 20.477 26.817 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.063 21.528 27.524 1.00 0.00 H new ATOM 36 N LEU A 4 47.153 23.147 23.015 1.00 0.00 N ATOM 37 CA LEU A 4 46.477 22.311 22.007 1.00 0.00 C ATOM 38 C LEU A 4 45.709 21.082 22.522 1.00 0.00 C ATOM 39 O LEU A 4 44.512 20.999 22.251 1.00 0.00 O ATOM 40 CB LEU A 4 47.442 21.948 20.860 1.00 0.00 C ATOM 41 CG LEU A 4 47.579 23.059 19.799 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.741 22.741 18.855 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.317 23.198 18.936 1.00 0.00 C ATOM 0 H LEU A 4 48.064 23.477 22.696 1.00 0.00 H new ATOM 0 HA LEU A 4 45.678 22.949 21.631 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.425 21.731 21.277 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.093 21.036 20.377 1.00 0.00 H new ATOM 0 HG LEU A 4 47.747 23.988 20.344 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.830 23.531 18.109 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.667 22.675 19.427 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.555 21.790 18.356 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.462 23.993 18.204 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.125 22.258 18.418 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.466 23.442 19.572 1.00 0.00 H new ATOM 55 N SER A 5 46.328 20.151 23.256 1.00 0.00 N ATOM 56 CA SER A 5 45.617 18.981 23.806 1.00 0.00 C ATOM 57 C SER A 5 44.416 19.388 24.672 1.00 0.00 C ATOM 58 O SER A 5 43.300 18.899 24.473 1.00 0.00 O ATOM 59 CB SER A 5 46.577 18.054 24.567 1.00 0.00 C ATOM 60 OG SER A 5 47.341 18.754 25.538 1.00 0.00 O ATOM 0 H SER A 5 47.321 20.181 23.486 1.00 0.00 H new ATOM 0 HA SER A 5 45.217 18.421 22.961 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.006 17.265 25.056 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.249 17.569 23.859 1.00 0.00 H new ATOM 0 HG SER A 5 47.937 18.127 25.999 1.00 0.00 H new ATOM 66 N THR A 6 44.620 20.334 25.594 1.00 0.00 N ATOM 67 CA THR A 6 43.569 20.883 26.470 1.00 0.00 C ATOM 68 C THR A 6 42.513 21.641 25.646 1.00 0.00 C ATOM 69 O THR A 6 41.331 21.607 25.983 1.00 0.00 O ATOM 70 CB THR A 6 44.191 21.783 27.547 1.00 0.00 C ATOM 71 OG1 THR A 6 45.290 21.132 28.155 1.00 0.00 O ATOM 72 CG2 THR A 6 43.225 22.137 28.673 1.00 0.00 C ATOM 0 H THR A 6 45.536 20.751 25.759 1.00 0.00 H new ATOM 0 HA THR A 6 43.064 20.057 26.971 1.00 0.00 H new ATOM 0 HB THR A 6 44.484 22.694 27.025 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.679 21.717 28.839 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.730 22.775 29.399 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.365 22.666 28.262 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.889 21.224 29.164 1.00 0.00 H new ATOM 80 N CYS A 7 42.902 22.290 24.539 1.00 0.00 N ATOM 81 CA CYS A 7 41.980 22.995 23.642 1.00 0.00 C ATOM 82 C CYS A 7 41.071 21.976 22.936 1.00 0.00 C ATOM 83 O CYS A 7 39.865 22.210 22.865 1.00 0.00 O ATOM 84 CB CYS A 7 42.737 23.835 22.608 1.00 0.00 C ATOM 85 SG CYS A 7 43.673 25.235 23.270 1.00 0.00 S ATOM 0 H CYS A 7 43.876 22.340 24.240 1.00 0.00 H new ATOM 0 HA CYS A 7 41.373 23.675 24.239 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.425 23.183 22.070 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.020 24.213 21.879 1.00 0.00 H new ATOM 0 HG CYS A 7 44.267 25.859 22.296 1.00 0.00 H new ATOM 90 N VAL A 8 41.627 20.862 22.421 1.00 0.00 N ATOM 91 CA VAL A 8 40.843 19.786 21.764 1.00 0.00 C ATOM 92 C VAL A 8 39.865 19.200 22.789 1.00 0.00 C ATOM 93 O VAL A 8 38.689 19.061 22.464 1.00 0.00 O ATOM 94 CB VAL A 8 41.738 18.712 21.139 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.929 17.518 20.633 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.485 19.293 19.940 1.00 0.00 C ATOM 0 H VAL A 8 42.630 20.678 22.446 1.00 0.00 H new ATOM 0 HA VAL A 8 40.281 20.211 20.932 1.00 0.00 H new ATOM 0 HB VAL A 8 42.425 18.381 21.918 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.603 16.780 20.197 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.386 17.068 21.464 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.220 17.853 19.876 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.120 18.524 19.500 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.767 19.640 19.197 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.102 20.130 20.267 1.00 0.00 H new ATOM 106 N LEU A 9 40.298 18.966 24.044 1.00 0.00 N ATOM 107 CA LEU A 9 39.442 18.462 25.123 1.00 0.00 C ATOM 108 C LEU A 9 38.252 19.428 25.341 1.00 0.00 C ATOM 109 O LEU A 9 37.107 18.997 25.490 1.00 0.00 O ATOM 110 CB LEU A 9 40.308 18.298 26.391 1.00 0.00 C ATOM 111 CG LEU A 9 39.580 17.827 27.655 1.00 0.00 C ATOM 112 CD1 LEU A 9 38.953 16.446 27.488 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.582 17.763 28.807 1.00 0.00 C ATOM 0 H LEU A 9 41.263 19.125 24.334 1.00 0.00 H new ATOM 0 HA LEU A 9 39.018 17.491 24.868 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.105 17.588 26.171 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.783 19.255 26.607 1.00 0.00 H new ATOM 0 HG LEU A 9 38.779 18.539 27.856 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.450 16.160 28.412 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.229 16.471 26.674 1.00 0.00 H new ATOM 0 HD13 LEU A 9 39.731 15.718 27.259 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.075 17.429 29.712 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.379 17.062 28.558 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.008 18.752 28.974 1.00 0.00 H new ATOM 125 N GLY A 10 38.492 20.746 25.280 1.00 0.00 N ATOM 126 CA GLY A 10 37.477 21.795 25.381 1.00 0.00 C ATOM 127 C GLY A 10 36.527 21.799 24.188 1.00 0.00 C ATOM 128 O GLY A 10 35.309 21.730 24.369 1.00 0.00 O ATOM 0 H GLY A 10 39.433 21.120 25.154 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.904 21.656 26.298 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.967 22.766 25.455 1.00 0.00 H new ATOM 132 N LYS A 11 37.048 21.825 22.948 1.00 0.00 N ATOM 133 CA LYS A 11 36.258 21.772 21.707 1.00 0.00 C ATOM 134 C LYS A 11 35.378 20.520 21.680 1.00 0.00 C ATOM 135 O LYS A 11 34.194 20.627 21.369 1.00 0.00 O ATOM 136 CB LYS A 11 37.162 21.818 20.453 1.00 0.00 C ATOM 137 CG LYS A 11 37.910 23.146 20.226 1.00 0.00 C ATOM 138 CD LYS A 11 37.024 24.353 19.858 1.00 0.00 C ATOM 139 CE LYS A 11 36.343 24.262 18.478 1.00 0.00 C ATOM 140 NZ LYS A 11 37.311 24.376 17.352 1.00 0.00 N ATOM 0 H LYS A 11 38.052 21.885 22.778 1.00 0.00 H new ATOM 0 HA LYS A 11 35.618 22.654 21.690 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.896 21.015 20.525 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.549 21.612 19.576 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.466 23.389 21.131 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.642 22.999 19.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.253 24.465 20.621 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.635 25.255 19.887 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.812 23.313 18.401 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.597 25.052 18.392 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.801 24.309 16.448 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.800 25.292 17.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.008 23.607 17.414 1.00 0.00 H new ATOM 154 N LEU A 12 35.925 19.355 22.043 1.00 0.00 N ATOM 155 CA LEU A 12 35.186 18.089 22.119 1.00 0.00 C ATOM 156 C LEU A 12 34.076 18.170 23.179 1.00 0.00 C ATOM 157 O LEU A 12 32.987 17.651 22.950 1.00 0.00 O ATOM 158 CB LEU A 12 36.177 16.942 22.378 1.00 0.00 C ATOM 159 CG LEU A 12 35.557 15.538 22.253 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.063 15.233 20.835 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.614 14.486 22.607 1.00 0.00 C ATOM 0 H LEU A 12 36.909 19.263 22.296 1.00 0.00 H new ATOM 0 HA LEU A 12 34.686 17.890 21.171 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.006 17.026 21.675 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.595 17.056 23.378 1.00 0.00 H new ATOM 0 HG LEU A 12 34.705 15.509 22.932 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.636 14.231 20.806 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.302 15.960 20.551 1.00 0.00 H new ATOM 0 HD13 LEU A 12 35.899 15.291 20.138 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.180 13.490 22.520 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.459 14.575 21.924 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.957 14.644 23.630 1.00 0.00 H new ATOM 173 N SER A 13 34.316 18.863 24.306 1.00 0.00 N ATOM 174 CA SER A 13 33.300 19.052 25.361 1.00 0.00 C ATOM 175 C SER A 13 32.163 19.941 24.828 1.00 0.00 C ATOM 176 O SER A 13 30.994 19.668 25.102 1.00 0.00 O ATOM 177 CB SER A 13 33.910 19.664 26.619 1.00 0.00 C ATOM 178 OG SER A 13 34.934 18.838 27.131 1.00 0.00 O ATOM 0 H SER A 13 35.212 19.305 24.512 1.00 0.00 H new ATOM 0 HA SER A 13 32.900 18.075 25.633 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.312 20.651 26.391 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.136 19.802 27.374 1.00 0.00 H new ATOM 0 HG SER A 13 35.762 18.996 26.632 1.00 0.00 H new