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= 1.02 X(o=2,f=1.9) USER MOD Set 1.2: A 5 SER OG : rot 123:sc= 0.373 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.557 USER MOD Single : A 7 CYS SG : rot 64:sc= 0.187 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 80:sc= 1.23 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.507 25.657 25.033 1.00 0.00 N ATOM 23 CA ASN A 3 47.995 24.267 25.042 1.00 0.00 C ATOM 24 C ASN A 3 47.060 23.326 24.247 1.00 0.00 C ATOM 25 O ASN A 3 45.922 23.100 24.654 1.00 0.00 O ATOM 26 CB ASN A 3 48.103 23.774 26.515 1.00 0.00 C ATOM 27 CG ASN A 3 48.475 22.286 26.567 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.328 21.840 25.816 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.815 21.496 27.374 1.00 0.00 N ATOM 0 HA ASN A 3 48.973 24.246 24.561 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.854 24.360 27.045 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.154 23.934 27.027 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.011 20.495 27.381 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.105 21.881 27.997 1.00 0.00 H new ATOM 36 N LEU A 4 47.538 22.808 23.125 1.00 0.00 N ATOM 37 CA LEU A 4 46.805 21.932 22.208 1.00 0.00 C ATOM 38 C LEU A 4 45.953 20.815 22.816 1.00 0.00 C ATOM 39 O LEU A 4 44.754 20.751 22.542 1.00 0.00 O ATOM 40 CB LEU A 4 47.737 21.324 21.140 1.00 0.00 C ATOM 41 CG LEU A 4 48.160 22.259 19.983 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.199 21.540 19.118 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.981 22.630 19.078 1.00 0.00 C ATOM 0 H LEU A 4 48.491 22.992 22.810 1.00 0.00 H new ATOM 0 HA LEU A 4 46.084 22.624 21.773 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.639 20.966 21.637 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.242 20.452 20.711 1.00 0.00 H new ATOM 0 HG LEU A 4 48.559 23.170 20.429 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.504 22.191 18.299 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.069 21.290 19.726 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.765 20.626 18.713 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.327 23.288 18.281 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.557 21.725 18.643 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.219 23.142 19.665 1.00 0.00 H new ATOM 55 N SER A 5 46.524 20.002 23.711 1.00 0.00 N ATOM 56 CA SER A 5 45.765 18.960 24.427 1.00 0.00 C ATOM 57 C SER A 5 44.552 19.509 25.178 1.00 0.00 C ATOM 58 O SER A 5 43.441 19.018 25.007 1.00 0.00 O ATOM 59 CB SER A 5 46.682 18.117 25.328 1.00 0.00 C ATOM 60 OG SER A 5 47.507 18.909 26.178 1.00 0.00 O ATOM 0 H SER A 5 47.512 20.042 23.960 1.00 0.00 H new ATOM 0 HA SER A 5 45.357 18.295 23.666 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.071 17.453 25.940 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.314 17.484 24.704 1.00 0.00 H new ATOM 0 HG SER A 5 47.348 18.660 27.112 1.00 0.00 H new ATOM 66 N THR A 6 44.734 20.570 25.959 1.00 0.00 N ATOM 67 CA THR A 6 43.638 21.232 26.704 1.00 0.00 C ATOM 68 C THR A 6 42.628 21.875 25.723 1.00 0.00 C ATOM 69 O THR A 6 41.425 21.793 25.957 1.00 0.00 O ATOM 70 CB THR A 6 44.187 22.281 27.692 1.00 0.00 C ATOM 71 OG1 THR A 6 45.207 21.697 28.487 1.00 0.00 O ATOM 72 CG2 THR A 6 43.123 22.783 28.675 1.00 0.00 C ATOM 0 H THR A 6 45.645 21.006 26.102 1.00 0.00 H new ATOM 0 HA THR A 6 43.118 20.471 27.286 1.00 0.00 H new ATOM 0 HB THR A 6 44.547 23.111 27.083 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.556 22.365 29.113 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.566 23.519 29.346 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.304 23.243 28.121 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.741 21.944 29.257 1.00 0.00 H new ATOM 80 N CYS A 7 43.094 22.471 24.616 1.00 0.00 N ATOM 81 CA CYS A 7 42.207 23.058 23.598 1.00 0.00 C ATOM 82 C CYS A 7 41.316 21.983 22.951 1.00 0.00 C ATOM 83 O CYS A 7 40.106 22.188 22.875 1.00 0.00 O ATOM 84 CB CYS A 7 43.001 23.761 22.493 1.00 0.00 C ATOM 85 SG CYS A 7 43.962 25.198 23.014 1.00 0.00 S ATOM 0 H CYS A 7 44.087 22.560 24.401 1.00 0.00 H new ATOM 0 HA CYS A 7 41.586 23.790 24.114 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.680 23.037 22.042 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.306 24.075 21.714 1.00 0.00 H new ATOM 0 HG CYS A 7 44.884 24.823 23.850 1.00 0.00 H new ATOM 90 N VAL A 8 41.903 20.853 22.510 1.00 0.00 N ATOM 91 CA VAL A 8 41.175 19.728 21.913 1.00 0.00 C ATOM 92 C VAL A 8 40.137 19.235 22.923 1.00 0.00 C ATOM 93 O VAL A 8 38.991 19.046 22.536 1.00 0.00 O ATOM 94 CB VAL A 8 42.141 18.619 21.429 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.409 17.351 21.005 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.912 19.119 20.212 1.00 0.00 C ATOM 0 H VAL A 8 42.910 20.699 22.561 1.00 0.00 H new ATOM 0 HA VAL A 8 40.649 20.051 21.015 1.00 0.00 H new ATOM 0 HB VAL A 8 42.798 18.386 22.267 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.133 16.606 20.675 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.843 16.958 21.850 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.726 17.581 20.187 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.593 18.341 19.868 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.212 19.367 19.414 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.483 20.007 20.483 1.00 0.00 H new ATOM 106 N LEU A 9 40.489 19.067 24.213 1.00 0.00 N ATOM 107 CA LEU A 9 39.548 18.584 25.242 1.00 0.00 C ATOM 108 C LEU A 9 38.374 19.558 25.362 1.00 0.00 C ATOM 109 O LEU A 9 37.223 19.150 25.550 1.00 0.00 O ATOM 110 CB LEU A 9 40.321 18.390 26.560 1.00 0.00 C ATOM 111 CG LEU A 9 39.524 17.729 27.692 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.114 16.298 27.344 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.390 17.680 28.948 1.00 0.00 C ATOM 0 H LEU A 9 41.425 19.260 24.568 1.00 0.00 H new ATOM 0 HA LEU A 9 39.119 17.620 24.969 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.205 17.786 26.359 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.672 19.363 26.904 1.00 0.00 H new ATOM 0 HG LEU A 9 38.622 18.321 27.849 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.552 15.869 28.173 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.492 16.305 26.449 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.006 15.698 27.161 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.831 17.211 29.758 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.291 17.100 28.746 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.668 18.693 29.238 1.00 0.00 H new ATOM 125 N GLY A 10 38.630 20.863 25.158 1.00 0.00 N ATOM 126 CA GLY A 10 37.604 21.913 25.150 1.00 0.00 C ATOM 127 C GLY A 10 36.718 21.809 23.906 1.00 0.00 C ATOM 128 O GLY A 10 35.489 21.783 24.030 1.00 0.00 O ATOM 0 H GLY A 10 39.571 21.220 24.992 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.989 21.831 26.046 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.081 22.892 25.179 1.00 0.00 H new ATOM 132 N LYS A 11 37.299 21.690 22.688 1.00 0.00 N ATOM 133 CA LYS A 11 36.559 21.524 21.398 1.00 0.00 C ATOM 134 C LYS A 11 35.680 20.270 21.490 1.00 0.00 C ATOM 135 O LYS A 11 34.514 20.316 21.102 1.00 0.00 O ATOM 136 CB LYS A 11 37.496 21.439 20.197 1.00 0.00 C ATOM 137 CG LYS A 11 38.377 22.658 19.916 1.00 0.00 C ATOM 138 CD LYS A 11 37.643 23.941 19.461 1.00 0.00 C ATOM 139 CE LYS A 11 36.971 23.884 18.073 1.00 0.00 C ATOM 140 NZ LYS A 11 37.926 23.729 16.954 1.00 0.00 N ATOM 0 H LYS A 11 38.311 21.706 22.564 1.00 0.00 H new ATOM 0 HA LYS A 11 35.939 22.407 21.242 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.147 20.575 20.335 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.893 21.245 19.310 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.941 22.888 20.820 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.102 22.387 19.148 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.880 24.180 20.202 1.00 0.00 H new ATOM 0 HD3 LYS A 11 38.358 24.764 19.462 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.266 23.053 18.055 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.393 24.796 17.922 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.405 23.698 16.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 38.584 24.534 16.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.461 22.845 17.074 1.00 0.00 H new ATOM 154 N LEU A 12 36.220 19.186 22.078 1.00 0.00 N ATOM 155 CA LEU A 12 35.533 17.910 22.265 1.00 0.00 C ATOM 156 C LEU A 12 34.332 18.147 23.203 1.00 0.00 C ATOM 157 O LEU A 12 33.215 17.745 22.871 1.00 0.00 O ATOM 158 CB LEU A 12 36.518 16.898 22.872 1.00 0.00 C ATOM 159 CG LEU A 12 35.950 15.473 23.023 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.847 14.761 21.674 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.858 14.646 23.935 1.00 0.00 C ATOM 0 H LEU A 12 37.172 19.181 22.443 1.00 0.00 H new ATOM 0 HA LEU A 12 35.173 17.511 21.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.410 16.857 22.247 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.832 17.257 23.852 1.00 0.00 H new ATOM 0 HG LEU A 12 34.952 15.564 23.452 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.443 13.760 21.821 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.188 15.325 21.014 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.837 14.690 21.224 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.451 13.640 24.038 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.857 14.591 23.501 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.914 15.117 24.916 1.00 0.00 H new ATOM 173 N SER A 13 34.527 18.830 24.344 1.00 0.00 N ATOM 174 CA SER A 13 33.448 19.170 25.294 1.00 0.00 C ATOM 175 C SER A 13 32.339 19.974 24.593 1.00 0.00 C ATOM 176 O SER A 13 31.157 19.706 24.820 1.00 0.00 O ATOM 177 CB SER A 13 33.998 19.934 26.498 1.00 0.00 C ATOM 178 OG SER A 13 35.001 19.182 27.160 1.00 0.00 O ATOM 0 H SER A 13 35.445 19.165 24.637 1.00 0.00 H new ATOM 0 HA SER A 13 33.014 18.239 25.659 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.410 20.888 26.171 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.188 20.158 27.192 1.00 0.00 H new ATOM 0 HG SER A 13 35.849 19.271 26.677 1.00 0.00 H new