USER MOD reduce.3.24.130724 H: found=0, std=0, add=85, rem=0, adj=5 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 Single : A 3 ASN : amide:sc= -0.107 K(o=-0.11,f=-1.3) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0.0727 USER MOD Single : A 7 CYS SG : rot 79:sc= 0.286 USER MOD Single : A 11 LYS NZ :NH3+ -160:sc= -0.0306 (180deg=-0.293) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 45.727 26.115 26.617 1.00 0.00 N ATOM 23 CA ASN A 3 46.637 24.965 26.448 1.00 0.00 C ATOM 24 C ASN A 3 46.112 24.012 25.354 1.00 0.00 C ATOM 25 O ASN A 3 44.929 23.685 25.345 1.00 0.00 O ATOM 26 CB ASN A 3 46.814 24.269 27.792 1.00 0.00 C ATOM 27 CG ASN A 3 47.910 23.211 27.733 1.00 0.00 C ATOM 28 OD1 ASN A 3 47.813 22.227 27.018 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.993 23.385 28.462 1.00 0.00 N ATOM 0 HA ASN A 3 47.616 25.309 26.113 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.060 25.007 28.556 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.874 23.804 28.089 1.00 0.00 H new ATOM 0 HD21 ASN A 3 49.747 22.699 28.428 1.00 0.00 H new ATOM 0 HD22 ASN A 3 49.078 24.206 29.061 1.00 0.00 H new ATOM 36 N LEU A 4 46.971 23.635 24.408 1.00 0.00 N ATOM 37 CA LEU A 4 46.661 22.790 23.259 1.00 0.00 C ATOM 38 C LEU A 4 45.734 21.583 23.504 1.00 0.00 C ATOM 39 O LEU A 4 44.668 21.502 22.888 1.00 0.00 O ATOM 40 CB LEU A 4 47.971 22.394 22.523 1.00 0.00 C ATOM 41 CG LEU A 4 47.866 22.557 20.995 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.997 24.027 20.591 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.977 21.771 20.298 1.00 0.00 C ATOM 0 H LEU A 4 47.949 23.925 24.424 1.00 0.00 H new ATOM 0 HA LEU A 4 46.042 23.415 22.615 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.792 23.008 22.894 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.216 21.358 22.758 1.00 0.00 H new ATOM 0 HG LEU A 4 46.889 22.179 20.693 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.919 24.115 19.507 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.201 24.606 21.060 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.964 24.409 20.918 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.889 21.896 19.219 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.947 22.142 20.629 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.888 20.714 20.549 1.00 0.00 H new ATOM 55 N SER A 5 46.130 20.644 24.380 1.00 0.00 N ATOM 56 CA SER A 5 45.331 19.434 24.653 1.00 0.00 C ATOM 57 C SER A 5 43.955 19.777 25.218 1.00 0.00 C ATOM 58 O SER A 5 42.957 19.279 24.702 1.00 0.00 O ATOM 59 CB SER A 5 46.086 18.413 25.512 1.00 0.00 C ATOM 60 OG SER A 5 46.451 18.950 26.761 1.00 0.00 O ATOM 0 H SER A 5 46.999 20.698 24.912 1.00 0.00 H new ATOM 0 HA SER A 5 45.160 18.946 23.693 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.462 17.532 25.663 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.980 18.083 24.983 1.00 0.00 H new ATOM 0 HG SER A 5 46.929 18.271 27.282 1.00 0.00 H new ATOM 66 N THR A 6 43.883 20.660 26.223 1.00 0.00 N ATOM 67 CA THR A 6 42.610 21.109 26.806 1.00 0.00 C ATOM 68 C THR A 6 41.749 21.896 25.808 1.00 0.00 C ATOM 69 O THR A 6 40.520 21.799 25.866 1.00 0.00 O ATOM 70 CB THR A 6 42.778 21.889 28.127 1.00 0.00 C ATOM 71 OG1 THR A 6 44.128 21.953 28.524 1.00 0.00 O ATOM 72 CG2 THR A 6 42.025 21.181 29.253 1.00 0.00 C ATOM 0 H THR A 6 44.704 21.083 26.655 1.00 0.00 H new ATOM 0 HA THR A 6 42.077 20.191 27.052 1.00 0.00 H new ATOM 0 HB THR A 6 42.390 22.892 27.950 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.199 22.455 29.363 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.150 21.739 30.181 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.966 21.125 29.003 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.422 20.174 29.379 1.00 0.00 H new ATOM 80 N CYS A 7 42.357 22.577 24.817 1.00 0.00 N ATOM 81 CA CYS A 7 41.601 23.316 23.784 1.00 0.00 C ATOM 82 C CYS A 7 40.890 22.313 22.859 1.00 0.00 C ATOM 83 O CYS A 7 39.694 22.490 22.594 1.00 0.00 O ATOM 84 CB CYS A 7 42.539 24.257 23.000 1.00 0.00 C ATOM 85 SG CYS A 7 42.999 25.755 23.940 1.00 0.00 S ATOM 0 H CYS A 7 43.370 22.631 24.709 1.00 0.00 H new ATOM 0 HA CYS A 7 40.843 23.941 24.257 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.444 23.714 22.727 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.053 24.553 22.070 1.00 0.00 H new ATOM 0 HG CYS A 7 43.926 25.459 24.802 1.00 0.00 H new ATOM 90 N VAL A 8 41.573 21.221 22.438 1.00 0.00 N ATOM 91 CA VAL A 8 40.957 20.168 21.592 1.00 0.00 C ATOM 92 C VAL A 8 39.904 19.433 22.424 1.00 0.00 C ATOM 93 O VAL A 8 38.806 19.252 21.910 1.00 0.00 O ATOM 94 CB VAL A 8 42.019 19.180 21.061 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.381 18.054 20.234 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.032 19.884 20.147 1.00 0.00 C ATOM 0 H VAL A 8 42.551 21.046 22.670 1.00 0.00 H new ATOM 0 HA VAL A 8 40.489 20.631 20.723 1.00 0.00 H new ATOM 0 HB VAL A 8 42.514 18.773 21.943 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.159 17.379 19.877 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.677 17.500 20.855 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.854 18.482 19.382 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.765 19.160 19.791 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.511 20.322 19.296 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.540 20.671 20.705 1.00 0.00 H new ATOM 106 N LEU A 9 40.188 19.109 23.707 1.00 0.00 N ATOM 107 CA LEU A 9 39.240 18.449 24.629 1.00 0.00 C ATOM 108 C LEU A 9 37.988 19.333 24.764 1.00 0.00 C ATOM 109 O LEU A 9 36.874 18.821 24.715 1.00 0.00 O ATOM 110 CB LEU A 9 39.981 18.203 25.944 1.00 0.00 C ATOM 111 CG LEU A 9 39.213 17.352 26.969 1.00 0.00 C ATOM 112 CD1 LEU A 9 39.052 15.899 26.516 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.993 17.359 28.280 1.00 0.00 C ATOM 0 H LEU A 9 41.094 19.302 24.134 1.00 0.00 H new ATOM 0 HA LEU A 9 38.889 17.483 24.265 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.929 17.713 25.724 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.217 19.166 26.397 1.00 0.00 H new ATOM 0 HG LEU A 9 38.218 17.782 27.082 1.00 0.00 H new ATOM 0 HD11 LEU A 9 38.503 15.340 27.274 1.00 0.00 H new ATOM 0 HD12 LEU A 9 38.502 15.870 25.575 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.036 15.451 26.376 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.464 16.760 29.021 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.985 16.939 28.115 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.088 18.383 28.642 1.00 0.00 H new ATOM 125 N GLY A 10 38.164 20.659 24.851 1.00 0.00 N ATOM 126 CA GLY A 10 37.078 21.632 24.987 1.00 0.00 C ATOM 127 C GLY A 10 36.234 21.623 23.693 1.00 0.00 C ATOM 128 O GLY A 10 35.010 21.676 23.795 1.00 0.00 O ATOM 0 H GLY A 10 39.087 21.092 24.828 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.454 21.383 25.846 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.484 22.628 25.165 1.00 0.00 H new ATOM 132 N LYS A 11 36.855 21.559 22.499 1.00 0.00 N ATOM 133 CA LYS A 11 36.134 21.483 21.228 1.00 0.00 C ATOM 134 C LYS A 11 35.327 20.178 21.190 1.00 0.00 C ATOM 135 O LYS A 11 34.175 20.223 20.759 1.00 0.00 O ATOM 136 CB LYS A 11 37.089 21.622 20.032 1.00 0.00 C ATOM 137 CG LYS A 11 37.671 23.050 19.890 1.00 0.00 C ATOM 138 CD LYS A 11 36.651 24.048 19.316 1.00 0.00 C ATOM 139 CE LYS A 11 37.072 25.501 19.583 1.00 0.00 C ATOM 140 NZ LYS A 11 36.975 25.828 21.028 1.00 0.00 N ATOM 0 H LYS A 11 37.870 21.559 22.396 1.00 0.00 H new ATOM 0 HA LYS A 11 35.439 22.319 21.150 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.907 20.911 20.142 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.558 21.358 19.117 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.007 23.400 20.866 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.548 23.019 19.243 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.550 23.889 18.242 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.672 23.865 19.759 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.095 25.656 19.240 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.438 26.178 19.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.929 26.860 21.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.117 25.395 21.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.811 25.459 21.524 1.00 0.00 H new ATOM 154 N LEU A 12 35.889 19.063 21.683 1.00 0.00 N ATOM 155 CA LEU A 12 35.170 17.779 21.726 1.00 0.00 C ATOM 156 C LEU A 12 33.956 17.941 22.653 1.00 0.00 C ATOM 157 O LEU A 12 32.879 17.500 22.291 1.00 0.00 O ATOM 158 CB LEU A 12 36.133 16.661 22.190 1.00 0.00 C ATOM 159 CG LEU A 12 35.557 15.247 21.979 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.539 14.845 20.501 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.410 14.227 22.736 1.00 0.00 C ATOM 0 H LEU A 12 36.837 19.024 22.057 1.00 0.00 H new ATOM 0 HA LEU A 12 34.808 17.491 20.739 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.073 16.750 21.646 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.362 16.801 23.247 1.00 0.00 H new ATOM 0 HG LEU A 12 34.532 15.260 22.350 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.125 13.842 20.402 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.924 15.548 19.940 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.556 14.859 20.108 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.001 13.228 22.586 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.434 14.260 22.363 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.404 14.465 23.800 1.00 0.00 H new ATOM 173 N SER A 13 34.119 18.644 23.782 1.00 0.00 N ATOM 174 CA SER A 13 33.037 18.944 24.729 1.00 0.00 C ATOM 175 C SER A 13 31.940 19.760 24.041 1.00 0.00 C ATOM 176 O SER A 13 30.760 19.485 24.241 1.00 0.00 O ATOM 177 CB SER A 13 33.568 19.669 25.989 1.00 0.00 C ATOM 178 OG SER A 13 32.674 19.532 27.077 1.00 0.00 O ATOM 0 H SER A 13 35.021 19.026 24.067 1.00 0.00 H new ATOM 0 HA SER A 13 32.607 17.999 25.061 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.541 19.262 26.262 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.715 20.726 25.768 1.00 0.00 H new ATOM 0 HG SER A 13 33.036 19.998 27.859 1.00 0.00 H new