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 Set 1.1: A 3 ASN : amide:sc= 1.22 K(o=2.4,f=1.7) USER MOD Set 1.2: A 5 SER OG : rot -94:sc= 0.521 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.645 USER MOD Single : A 7 CYS SG : rot 70:sc= 0.564 USER MOD Single : A 11 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0448) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.524 26.381 26.403 1.00 0.00 N ATOM 23 CA ASN A 3 47.028 25.004 26.364 1.00 0.00 C ATOM 24 C ASN A 3 46.175 24.181 25.386 1.00 0.00 C ATOM 25 O ASN A 3 45.016 23.875 25.670 1.00 0.00 O ATOM 26 CB ASN A 3 47.064 24.367 27.762 1.00 0.00 C ATOM 27 CG ASN A 3 47.489 22.913 27.623 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.480 22.600 26.983 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.709 21.978 28.111 1.00 0.00 N ATOM 0 HA ASN A 3 48.059 25.017 26.011 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.761 24.905 28.405 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.083 24.431 28.232 1.00 0.00 H new ATOM 0 HD21 ASN A 3 46.932 20.995 27.955 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.880 22.234 28.647 1.00 0.00 H new ATOM 36 N LEU A 4 46.743 23.842 24.231 1.00 0.00 N ATOM 37 CA LEU A 4 46.061 23.105 23.168 1.00 0.00 C ATOM 38 C LEU A 4 45.313 21.831 23.581 1.00 0.00 C ATOM 39 O LEU A 4 44.169 21.668 23.163 1.00 0.00 O ATOM 40 CB LEU A 4 47.013 22.875 21.981 1.00 0.00 C ATOM 41 CG LEU A 4 46.281 22.543 20.661 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.479 23.735 20.127 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.292 22.143 19.590 1.00 0.00 C ATOM 0 H LEU A 4 47.709 24.076 24.003 1.00 0.00 H new ATOM 0 HA LEU A 4 45.243 23.757 22.860 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.622 23.767 21.835 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.695 22.060 22.224 1.00 0.00 H new ATOM 0 HG LEU A 4 45.595 21.725 20.881 1.00 0.00 H new ATOM 0 HD11 LEU A 4 44.983 23.453 19.198 1.00 0.00 H new ATOM 0 HD12 LEU A 4 44.731 24.030 20.863 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.152 24.571 19.939 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.767 21.911 18.663 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.985 22.967 19.418 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.847 21.266 19.923 1.00 0.00 H new ATOM 55 N SER A 5 45.883 20.942 24.415 1.00 0.00 N ATOM 56 CA SER A 5 45.169 19.720 24.843 1.00 0.00 C ATOM 57 C SER A 5 43.854 20.054 25.549 1.00 0.00 C ATOM 58 O SER A 5 42.811 19.503 25.190 1.00 0.00 O ATOM 59 CB SER A 5 46.051 18.774 25.678 1.00 0.00 C ATOM 60 OG SER A 5 46.624 19.412 26.806 1.00 0.00 O ATOM 0 H SER A 5 46.821 21.042 24.802 1.00 0.00 H new ATOM 0 HA SER A 5 44.920 19.173 23.934 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.453 17.926 26.011 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.846 18.376 25.048 1.00 0.00 H new ATOM 0 HG SER A 5 47.519 19.739 26.577 1.00 0.00 H new ATOM 66 N THR A 6 43.861 21.018 26.480 1.00 0.00 N ATOM 67 CA THR A 6 42.630 21.465 27.167 1.00 0.00 C ATOM 68 C THR A 6 41.663 22.093 26.165 1.00 0.00 C ATOM 69 O THR A 6 40.460 21.836 26.226 1.00 0.00 O ATOM 70 CB THR A 6 42.898 22.455 28.322 1.00 0.00 C ATOM 71 OG1 THR A 6 44.010 22.082 29.112 1.00 0.00 O ATOM 72 CG2 THR A 6 41.710 22.512 29.287 1.00 0.00 C ATOM 0 H THR A 6 44.705 21.507 26.779 1.00 0.00 H new ATOM 0 HA THR A 6 42.187 20.573 27.610 1.00 0.00 H new ATOM 0 HB THR A 6 43.078 23.413 27.835 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.139 22.740 29.827 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.927 23.217 30.090 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.820 22.837 28.749 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.537 21.522 29.710 1.00 0.00 H new ATOM 80 N CYS A 7 42.170 22.866 25.178 1.00 0.00 N ATOM 81 CA CYS A 7 41.352 23.478 24.135 1.00 0.00 C ATOM 82 C CYS A 7 40.673 22.428 23.240 1.00 0.00 C ATOM 83 O CYS A 7 39.489 22.580 22.915 1.00 0.00 O ATOM 84 CB CYS A 7 42.188 24.454 23.307 1.00 0.00 C ATOM 85 SG CYS A 7 42.932 25.828 24.256 1.00 0.00 S ATOM 0 H CYS A 7 43.164 23.077 25.092 1.00 0.00 H new ATOM 0 HA CYS A 7 40.553 24.034 24.626 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.986 23.899 22.814 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.559 24.873 22.522 1.00 0.00 H new ATOM 0 HG CYS A 7 43.877 25.366 25.020 1.00 0.00 H new ATOM 90 N VAL A 8 41.363 21.339 22.845 1.00 0.00 N ATOM 91 CA VAL A 8 40.762 20.239 22.037 1.00 0.00 C ATOM 92 C VAL A 8 39.722 19.516 22.872 1.00 0.00 C ATOM 93 O VAL A 8 38.631 19.247 22.359 1.00 0.00 O ATOM 94 CB VAL A 8 41.817 19.269 21.471 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.167 18.133 20.673 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.760 19.983 20.502 1.00 0.00 C ATOM 0 H VAL A 8 42.346 21.190 23.071 1.00 0.00 H new ATOM 0 HA VAL A 8 40.279 20.682 21.166 1.00 0.00 H new ATOM 0 HB VAL A 8 42.357 18.879 22.334 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.941 17.469 20.289 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.495 17.571 21.322 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.602 18.551 19.840 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.493 19.274 20.119 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.186 20.395 19.672 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.274 20.790 21.023 1.00 0.00 H new ATOM 106 N LEU A 9 39.980 19.219 24.164 1.00 0.00 N ATOM 107 CA LEU A 9 38.993 18.588 25.038 1.00 0.00 C ATOM 108 C LEU A 9 37.755 19.515 25.183 1.00 0.00 C ATOM 109 O LEU A 9 36.610 19.036 25.152 1.00 0.00 O ATOM 110 CB LEU A 9 39.582 18.243 26.401 1.00 0.00 C ATOM 111 CG LEU A 9 40.543 17.049 26.396 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.158 16.887 27.786 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.844 15.733 26.050 1.00 0.00 C ATOM 0 H LEU A 9 40.873 19.412 24.618 1.00 0.00 H new ATOM 0 HA LEU A 9 38.683 17.648 24.582 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.109 19.116 26.786 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.766 18.033 27.092 1.00 0.00 H new ATOM 0 HG LEU A 9 41.297 17.256 25.637 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.842 16.038 27.785 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.704 17.793 28.050 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.367 16.714 28.516 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.571 14.921 26.061 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.064 15.531 26.784 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.398 15.808 25.058 1.00 0.00 H new ATOM 125 N GLY A 10 37.976 20.847 25.153 1.00 0.00 N ATOM 126 CA GLY A 10 36.917 21.854 25.215 1.00 0.00 C ATOM 127 C GLY A 10 36.068 21.746 23.946 1.00 0.00 C ATOM 128 O GLY A 10 34.843 21.741 24.051 1.00 0.00 O ATOM 0 H GLY A 10 38.911 21.249 25.084 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.298 21.699 26.099 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.348 22.852 25.299 1.00 0.00 H new ATOM 132 N LYS A 11 36.687 21.621 22.753 1.00 0.00 N ATOM 133 CA LYS A 11 35.991 21.447 21.469 1.00 0.00 C ATOM 134 C LYS A 11 35.175 20.152 21.513 1.00 0.00 C ATOM 135 O LYS A 11 34.002 20.169 21.164 1.00 0.00 O ATOM 136 CB LYS A 11 36.964 21.418 20.277 1.00 0.00 C ATOM 137 CG LYS A 11 37.591 22.773 19.928 1.00 0.00 C ATOM 138 CD LYS A 11 36.574 23.771 19.346 1.00 0.00 C ATOM 139 CE LYS A 11 37.254 25.019 18.757 1.00 0.00 C ATOM 140 NZ LYS A 11 38.107 25.701 19.758 1.00 0.00 N ATOM 0 H LYS A 11 37.702 21.639 22.658 1.00 0.00 H new ATOM 0 HA LYS A 11 35.333 22.304 21.323 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.763 20.709 20.495 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.434 21.042 19.402 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.041 23.201 20.824 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.396 22.621 19.209 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.988 23.279 18.570 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.877 24.074 20.128 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.860 24.732 17.897 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.494 25.711 18.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.426 26.615 19.377 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.561 25.861 20.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.934 25.107 19.972 1.00 0.00 H new ATOM 154 N LEU A 12 35.755 19.040 21.978 1.00 0.00 N ATOM 155 CA LEU A 12 35.031 17.765 22.111 1.00 0.00 C ATOM 156 C LEU A 12 33.821 17.933 23.043 1.00 0.00 C ATOM 157 O LEU A 12 32.737 17.471 22.706 1.00 0.00 O ATOM 158 CB LEU A 12 35.978 16.663 22.601 1.00 0.00 C ATOM 159 CG LEU A 12 36.944 16.163 21.514 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.118 15.411 22.141 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.245 15.218 20.535 1.00 0.00 C ATOM 0 H LEU A 12 36.731 18.995 22.271 1.00 0.00 H new ATOM 0 HA LEU A 12 34.654 17.465 21.133 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.556 17.039 23.445 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.388 15.823 22.967 1.00 0.00 H new ATOM 0 HG LEU A 12 37.300 17.043 20.979 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.790 15.065 21.355 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.659 16.076 22.814 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.744 14.554 22.701 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.957 14.884 19.780 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.858 14.355 21.076 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.421 15.741 20.050 1.00 0.00 H new ATOM 173 N SER A 13 33.947 18.670 24.156 1.00 0.00 N ATOM 174 CA SER A 13 32.834 18.957 25.066 1.00 0.00 C ATOM 175 C SER A 13 31.768 19.814 24.354 1.00 0.00 C ATOM 176 O SER A 13 30.571 19.585 24.528 1.00 0.00 O ATOM 177 CB SER A 13 33.345 19.670 26.336 1.00 0.00 C ATOM 178 OG SER A 13 32.635 19.231 27.486 1.00 0.00 O ATOM 0 H SER A 13 34.831 19.085 24.450 1.00 0.00 H new ATOM 0 HA SER A 13 32.376 18.014 25.364 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.409 19.474 26.464 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.231 20.748 26.223 1.00 0.00 H new ATOM 0 HG SER A 13 32.977 19.695 28.279 1.00 0.00 H new