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= 1.14 X(o=2.3,f=2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.488 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.665 USER MOD Single : A 7 CYS SG : rot 72:sc= 0.472 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.361 24.833 26.708 1.00 0.00 N ATOM 23 CA ASN A 3 47.940 23.611 26.117 1.00 0.00 C ATOM 24 C ASN A 3 47.003 23.083 25.012 1.00 0.00 C ATOM 25 O ASN A 3 45.855 22.736 25.289 1.00 0.00 O ATOM 26 CB ASN A 3 48.192 22.548 27.191 1.00 0.00 C ATOM 27 CG ASN A 3 48.571 21.225 26.540 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.341 21.178 25.599 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.967 20.136 26.932 1.00 0.00 N ATOM 0 HA ASN A 3 48.906 23.852 25.672 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.990 22.876 27.858 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.299 22.419 27.802 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.142 19.254 26.450 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.320 20.167 27.720 1.00 0.00 H new ATOM 36 N LEU A 4 47.518 22.977 23.782 1.00 0.00 N ATOM 37 CA LEU A 4 46.791 22.538 22.585 1.00 0.00 C ATOM 38 C LEU A 4 45.971 21.255 22.790 1.00 0.00 C ATOM 39 O LEU A 4 44.772 21.264 22.503 1.00 0.00 O ATOM 40 CB LEU A 4 47.762 22.405 21.397 1.00 0.00 C ATOM 41 CG LEU A 4 48.455 23.710 20.970 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.500 23.414 19.896 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.468 24.733 20.392 1.00 0.00 C ATOM 0 H LEU A 4 48.493 23.204 23.585 1.00 0.00 H new ATOM 0 HA LEU A 4 46.055 23.311 22.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.528 21.673 21.654 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.214 22.007 20.543 1.00 0.00 H new ATOM 0 HG LEU A 4 48.913 24.130 21.866 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.988 24.342 19.597 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.245 22.724 20.293 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.014 22.964 19.030 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.006 25.636 20.106 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.977 24.310 19.516 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.718 24.980 21.144 1.00 0.00 H new ATOM 55 N SER A 5 46.573 20.160 23.284 1.00 0.00 N ATOM 56 CA SER A 5 45.840 18.891 23.477 1.00 0.00 C ATOM 57 C SER A 5 44.687 19.070 24.465 1.00 0.00 C ATOM 58 O SER A 5 43.576 18.630 24.179 1.00 0.00 O ATOM 59 CB SER A 5 46.773 17.735 23.853 1.00 0.00 C ATOM 60 OG SER A 5 47.544 18.014 25.002 1.00 0.00 O ATOM 0 H SER A 5 47.556 20.124 23.556 1.00 0.00 H new ATOM 0 HA SER A 5 45.399 18.613 22.520 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.181 16.836 24.026 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.438 17.522 23.016 1.00 0.00 H new ATOM 0 HG SER A 5 48.121 17.248 25.203 1.00 0.00 H new ATOM 66 N THR A 6 44.901 19.775 25.584 1.00 0.00 N ATOM 67 CA THR A 6 43.841 20.057 26.573 1.00 0.00 C ATOM 68 C THR A 6 42.730 20.902 25.940 1.00 0.00 C ATOM 69 O THR A 6 41.556 20.637 26.185 1.00 0.00 O ATOM 70 CB THR A 6 44.401 20.763 27.821 1.00 0.00 C ATOM 71 OG1 THR A 6 45.504 20.050 28.343 1.00 0.00 O ATOM 72 CG2 THR A 6 43.383 20.860 28.958 1.00 0.00 C ATOM 0 H THR A 6 45.809 20.167 25.833 1.00 0.00 H new ATOM 0 HA THR A 6 43.425 19.101 26.890 1.00 0.00 H new ATOM 0 HB THR A 6 44.678 21.762 27.485 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.848 20.514 29.135 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.836 21.367 29.810 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.513 21.424 28.621 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.073 19.858 29.255 1.00 0.00 H new ATOM 80 N CYS A 7 43.069 21.885 25.098 1.00 0.00 N ATOM 81 CA CYS A 7 42.077 22.713 24.400 1.00 0.00 C ATOM 82 C CYS A 7 41.217 21.839 23.462 1.00 0.00 C ATOM 83 O CYS A 7 40.000 22.017 23.437 1.00 0.00 O ATOM 84 CB CYS A 7 42.769 23.880 23.678 1.00 0.00 C ATOM 85 SG CYS A 7 43.666 25.013 24.797 1.00 0.00 S ATOM 0 H CYS A 7 44.035 22.129 24.881 1.00 0.00 H new ATOM 0 HA CYS A 7 41.394 23.158 25.123 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.469 23.478 22.946 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.021 24.448 23.125 1.00 0.00 H new ATOM 0 HG CYS A 7 44.735 24.424 25.245 1.00 0.00 H new ATOM 90 N VAL A 8 41.808 20.877 22.735 1.00 0.00 N ATOM 91 CA VAL A 8 41.053 19.947 21.848 1.00 0.00 C ATOM 92 C VAL A 8 40.155 19.041 22.706 1.00 0.00 C ATOM 93 O VAL A 8 39.001 18.847 22.339 1.00 0.00 O ATOM 94 CB VAL A 8 41.957 19.132 20.925 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.152 18.152 20.058 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.708 20.052 19.952 1.00 0.00 C ATOM 0 H VAL A 8 42.815 20.714 22.738 1.00 0.00 H new ATOM 0 HA VAL A 8 40.432 20.550 21.185 1.00 0.00 H new ATOM 0 HB VAL A 8 42.643 18.590 21.575 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.831 17.592 19.416 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.607 17.461 20.701 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.445 18.708 19.441 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.346 19.452 19.303 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.990 20.603 19.345 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.322 20.755 20.516 1.00 0.00 H new ATOM 106 N LEU A 9 40.627 18.542 23.871 1.00 0.00 N ATOM 107 CA LEU A 9 39.802 17.728 24.770 1.00 0.00 C ATOM 108 C LEU A 9 38.608 18.580 25.280 1.00 0.00 C ATOM 109 O LEU A 9 37.474 18.097 25.287 1.00 0.00 O ATOM 110 CB LEU A 9 40.641 17.197 25.949 1.00 0.00 C ATOM 111 CG LEU A 9 41.656 16.112 25.556 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.565 15.808 26.749 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.984 14.802 25.131 1.00 0.00 C ATOM 0 H LEU A 9 41.579 18.694 24.204 1.00 0.00 H new ATOM 0 HA LEU A 9 39.418 16.866 24.224 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.174 18.030 26.406 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.969 16.794 26.707 1.00 0.00 H new ATOM 0 HG LEU A 9 42.221 16.501 24.708 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.285 15.038 26.471 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.096 16.714 27.042 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.962 15.455 27.585 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.748 14.071 24.864 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.385 14.416 25.956 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.341 14.986 24.270 1.00 0.00 H new ATOM 125 N GLY A 10 38.830 19.879 25.545 1.00 0.00 N ATOM 126 CA GLY A 10 37.790 20.823 25.938 1.00 0.00 C ATOM 127 C GLY A 10 36.746 20.958 24.837 1.00 0.00 C ATOM 128 O GLY A 10 35.548 20.909 25.114 1.00 0.00 O ATOM 0 H GLY A 10 39.757 20.302 25.489 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.314 20.486 26.859 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.234 21.796 26.147 1.00 0.00 H new ATOM 132 N LYS A 11 37.181 21.056 23.561 1.00 0.00 N ATOM 133 CA LYS A 11 36.300 21.122 22.389 1.00 0.00 C ATOM 134 C LYS A 11 35.501 19.830 22.274 1.00 0.00 C ATOM 135 O LYS A 11 34.301 19.910 22.092 1.00 0.00 O ATOM 136 CB LYS A 11 37.102 21.402 21.097 1.00 0.00 C ATOM 137 CG LYS A 11 37.646 22.838 20.993 1.00 0.00 C ATOM 138 CD LYS A 11 36.557 23.846 20.592 1.00 0.00 C ATOM 139 CE LYS A 11 37.134 25.268 20.593 1.00 0.00 C ATOM 140 NZ LYS A 11 36.123 26.262 20.158 1.00 0.00 N ATOM 0 H LYS A 11 38.171 21.092 23.320 1.00 0.00 H new ATOM 0 HA LYS A 11 35.606 21.953 22.520 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.937 20.704 21.042 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.464 21.204 20.236 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.075 23.132 21.951 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.452 22.867 20.260 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.170 23.602 19.603 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.719 23.784 21.286 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.486 25.519 21.594 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.998 25.312 19.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.544 27.213 20.169 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.806 26.035 19.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.309 26.236 20.805 1.00 0.00 H new ATOM 154 N LEU A 12 36.124 18.658 22.428 1.00 0.00 N ATOM 155 CA LEU A 12 35.436 17.363 22.398 1.00 0.00 C ATOM 156 C LEU A 12 34.327 17.325 23.470 1.00 0.00 C ATOM 157 O LEU A 12 33.205 16.946 23.152 1.00 0.00 O ATOM 158 CB LEU A 12 36.444 16.217 22.534 1.00 0.00 C ATOM 159 CG LEU A 12 37.279 15.986 21.257 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.545 15.185 21.575 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.485 15.209 20.201 1.00 0.00 C ATOM 0 H LEU A 12 37.130 18.580 22.578 1.00 0.00 H new ATOM 0 HA LEU A 12 34.946 17.231 21.433 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.116 16.429 23.366 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.910 15.300 22.782 1.00 0.00 H new ATOM 0 HG LEU A 12 37.539 16.971 20.870 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.119 15.033 20.661 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.150 15.733 22.297 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.268 14.218 21.994 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.103 15.064 19.315 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.196 14.239 20.604 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.591 15.771 19.932 1.00 0.00 H new ATOM 173 N SER A 13 34.591 17.812 24.692 1.00 0.00 N ATOM 174 CA SER A 13 33.585 17.876 25.770 1.00 0.00 C ATOM 175 C SER A 13 32.471 18.874 25.412 1.00 0.00 C ATOM 176 O SER A 13 31.308 18.619 25.719 1.00 0.00 O ATOM 177 CB SER A 13 34.233 18.267 27.097 1.00 0.00 C ATOM 178 OG SER A 13 35.047 17.203 27.552 1.00 0.00 O ATOM 0 H SER A 13 35.506 18.173 24.963 1.00 0.00 H new ATOM 0 HA SER A 13 33.146 16.884 25.879 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.831 19.169 26.971 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.465 18.495 27.837 1.00 0.00 H new ATOM 0 HG SER A 13 35.465 17.452 28.403 1.00 0.00 H new