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= 1.19 K(o=2.2,f=1) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.248 USER MOD Set 1.3: A 6 THR OG1 : rot 157:sc= 0.811 USER MOD Single : A 7 CYS SG : rot 61:sc= 0.424 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 46.288 25.939 27.015 1.00 0.00 N ATOM 23 CA ASN A 3 46.908 24.610 26.841 1.00 0.00 C ATOM 24 C ASN A 3 46.266 23.849 25.648 1.00 0.00 C ATOM 25 O ASN A 3 45.101 23.468 25.739 1.00 0.00 O ATOM 26 CB ASN A 3 46.789 23.824 28.135 1.00 0.00 C ATOM 27 CG ASN A 3 47.418 22.456 27.951 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.525 22.333 27.458 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.711 21.385 28.217 1.00 0.00 N ATOM 0 HA ASN A 3 47.965 24.735 26.607 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.285 24.359 28.945 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.741 23.720 28.416 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.089 20.460 28.011 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.783 21.476 28.630 1.00 0.00 H new ATOM 36 N LEU A 4 47.045 23.610 24.585 1.00 0.00 N ATOM 37 CA LEU A 4 46.638 22.915 23.362 1.00 0.00 C ATOM 38 C LEU A 4 45.763 21.676 23.557 1.00 0.00 C ATOM 39 O LEU A 4 44.675 21.621 22.986 1.00 0.00 O ATOM 40 CB LEU A 4 47.869 22.606 22.485 1.00 0.00 C ATOM 41 CG LEU A 4 48.279 23.749 21.542 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.654 23.461 20.936 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.289 23.921 20.384 1.00 0.00 C ATOM 0 H LEU A 4 48.019 23.910 24.555 1.00 0.00 H new ATOM 0 HA LEU A 4 45.980 23.615 22.847 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.711 22.367 23.134 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.662 21.717 21.890 1.00 0.00 H new ATOM 0 HG LEU A 4 48.294 24.660 22.140 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.936 24.276 20.269 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.392 23.373 21.733 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.615 22.529 20.373 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.617 24.739 19.743 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.245 23.000 19.803 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.300 24.147 20.782 1.00 0.00 H new ATOM 55 N SER A 5 46.210 20.676 24.326 1.00 0.00 N ATOM 56 CA SER A 5 45.424 19.437 24.545 1.00 0.00 C ATOM 57 C SER A 5 44.047 19.742 25.141 1.00 0.00 C ATOM 58 O SER A 5 43.043 19.265 24.617 1.00 0.00 O ATOM 59 CB SER A 5 46.199 18.408 25.369 1.00 0.00 C ATOM 60 OG SER A 5 46.659 18.941 26.595 1.00 0.00 O ATOM 0 H SER A 5 47.108 20.692 24.809 1.00 0.00 H new ATOM 0 HA SER A 5 45.252 18.985 23.568 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.560 17.547 25.566 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.049 18.048 24.790 1.00 0.00 H new ATOM 0 HG SER A 5 47.147 18.250 27.090 1.00 0.00 H new ATOM 66 N THR A 6 43.974 20.583 26.185 1.00 0.00 N ATOM 67 CA THR A 6 42.685 20.980 26.785 1.00 0.00 C ATOM 68 C THR A 6 41.835 21.796 25.809 1.00 0.00 C ATOM 69 O THR A 6 40.618 21.634 25.814 1.00 0.00 O ATOM 70 CB THR A 6 42.818 21.731 28.120 1.00 0.00 C ATOM 71 OG1 THR A 6 43.936 21.311 28.871 1.00 0.00 O ATOM 72 CG2 THR A 6 41.615 21.439 29.020 1.00 0.00 C ATOM 0 H THR A 6 44.789 21.002 26.632 1.00 0.00 H new ATOM 0 HA THR A 6 42.180 20.039 27.005 1.00 0.00 H new ATOM 0 HB THR A 6 42.904 22.783 27.849 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.197 22.021 29.494 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.725 21.978 29.961 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.701 21.762 28.522 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.561 20.369 29.219 1.00 0.00 H new ATOM 80 N CYS A 7 42.440 22.595 24.913 1.00 0.00 N ATOM 81 CA CYS A 7 41.712 23.364 23.897 1.00 0.00 C ATOM 82 C CYS A 7 40.979 22.428 22.920 1.00 0.00 C ATOM 83 O CYS A 7 39.842 22.718 22.539 1.00 0.00 O ATOM 84 CB CYS A 7 42.639 24.349 23.180 1.00 0.00 C ATOM 85 SG CYS A 7 43.339 25.657 24.231 1.00 0.00 S ATOM 0 H CYS A 7 43.451 22.724 24.876 1.00 0.00 H new ATOM 0 HA CYS A 7 40.949 23.960 24.398 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.459 23.790 22.729 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.086 24.816 22.365 1.00 0.00 H new ATOM 0 HG CYS A 7 44.053 25.119 25.175 1.00 0.00 H new ATOM 90 N VAL A 8 41.606 21.305 22.518 1.00 0.00 N ATOM 91 CA VAL A 8 40.965 20.302 21.633 1.00 0.00 C ATOM 92 C VAL A 8 39.858 19.605 22.420 1.00 0.00 C ATOM 93 O VAL A 8 38.748 19.477 21.932 1.00 0.00 O ATOM 94 CB VAL A 8 41.955 19.281 21.048 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.236 18.316 20.093 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.056 19.969 20.241 1.00 0.00 C ATOM 0 H VAL A 8 42.559 21.066 22.791 1.00 0.00 H new ATOM 0 HA VAL A 8 40.552 20.825 20.771 1.00 0.00 H new ATOM 0 HB VAL A 8 42.386 18.746 21.894 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.953 17.601 19.690 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.457 17.781 20.635 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.787 18.880 19.276 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.738 19.218 19.842 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.609 20.527 19.418 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.607 20.653 20.887 1.00 0.00 H new ATOM 106 N LEU A 9 40.131 19.244 23.692 1.00 0.00 N ATOM 107 CA LEU A 9 39.154 18.613 24.608 1.00 0.00 C ATOM 108 C LEU A 9 37.942 19.548 24.746 1.00 0.00 C ATOM 109 O LEU A 9 36.800 19.091 24.769 1.00 0.00 O ATOM 110 CB LEU A 9 39.814 18.259 25.905 1.00 0.00 C ATOM 111 CG LEU A 9 40.116 16.759 26.053 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.385 16.519 26.865 1.00 0.00 C ATOM 113 CD2 LEU A 9 38.949 16.035 26.726 1.00 0.00 C ATOM 0 H LEU A 9 41.047 19.384 24.118 1.00 0.00 H new ATOM 0 HA LEU A 9 38.785 17.668 24.209 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.745 18.819 25.994 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.172 18.575 26.728 1.00 0.00 H new ATOM 0 HG LEU A 9 40.262 16.363 25.048 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.566 15.447 26.949 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.231 16.992 26.367 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.266 16.945 27.861 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.184 14.975 26.821 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.780 16.459 27.716 1.00 0.00 H new ATOM 0 HD23 LEU A 9 38.050 16.154 26.122 1.00 0.00 H new ATOM 125 N GLY A 10 38.147 20.863 24.756 1.00 0.00 N ATOM 126 CA GLY A 10 37.067 21.872 24.864 1.00 0.00 C ATOM 127 C GLY A 10 36.185 21.780 23.593 1.00 0.00 C ATOM 128 O GLY A 10 34.976 21.868 23.704 1.00 0.00 O ATOM 0 H GLY A 10 39.077 21.276 24.689 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.467 21.692 25.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.490 22.872 24.961 1.00 0.00 H new ATOM 132 N LYS A 11 36.790 21.678 22.391 1.00 0.00 N ATOM 133 CA LYS A 11 36.045 21.555 21.116 1.00 0.00 C ATOM 134 C LYS A 11 35.226 20.232 21.131 1.00 0.00 C ATOM 135 O LYS A 11 34.046 20.276 20.805 1.00 0.00 O ATOM 136 CB LYS A 11 36.987 21.567 19.898 1.00 0.00 C ATOM 137 CG LYS A 11 37.679 22.928 19.650 1.00 0.00 C ATOM 138 CD LYS A 11 36.712 23.994 19.108 1.00 0.00 C ATOM 139 CE LYS A 11 37.432 25.295 18.734 1.00 0.00 C ATOM 140 NZ LYS A 11 37.989 25.983 19.924 1.00 0.00 N ATOM 0 H LYS A 11 37.803 21.678 22.275 1.00 0.00 H new ATOM 0 HA LYS A 11 35.380 22.414 21.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.751 20.802 20.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.418 21.293 19.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.119 23.283 20.582 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.497 22.792 18.943 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.196 23.602 18.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.950 24.206 19.858 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.237 25.075 18.032 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.736 25.960 18.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.467 26.858 19.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.219 26.216 20.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.672 25.358 20.398 1.00 0.00 H new ATOM 154 N LEU A 12 35.823 19.121 21.598 1.00 0.00 N ATOM 155 CA LEU A 12 35.143 17.841 21.727 1.00 0.00 C ATOM 156 C LEU A 12 33.970 17.997 22.713 1.00 0.00 C ATOM 157 O LEU A 12 32.866 17.537 22.441 1.00 0.00 O ATOM 158 CB LEU A 12 36.141 16.742 22.171 1.00 0.00 C ATOM 159 CG LEU A 12 37.190 16.396 21.107 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.286 15.532 21.732 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.595 15.626 19.933 1.00 0.00 C ATOM 0 H LEU A 12 36.798 19.097 21.896 1.00 0.00 H new ATOM 0 HA LEU A 12 34.741 17.529 20.763 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.650 17.070 23.077 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.585 15.840 22.427 1.00 0.00 H new ATOM 0 HG LEU A 12 37.589 17.340 20.735 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.031 15.286 20.976 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.762 16.080 22.546 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.847 14.613 22.121 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.378 15.405 19.208 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.160 14.693 20.292 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.820 16.228 19.458 1.00 0.00 H new ATOM 173 N SER A 13 34.160 18.755 23.804 1.00 0.00 N ATOM 174 CA SER A 13 33.117 19.028 24.808 1.00 0.00 C ATOM 175 C SER A 13 31.998 19.821 24.156 1.00 0.00 C ATOM 176 O SER A 13 30.826 19.529 24.386 1.00 0.00 O ATOM 177 CB SER A 13 33.683 19.767 26.024 1.00 0.00 C ATOM 178 OG SER A 13 32.902 19.525 27.186 1.00 0.00 O ATOM 0 H SER A 13 35.052 19.201 24.017 1.00 0.00 H new ATOM 0 HA SER A 13 32.723 18.080 25.174 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.710 19.447 26.201 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.713 20.837 25.820 1.00 0.00 H new ATOM 0 HG SER A 13 33.288 20.008 27.946 1.00 0.00 H new