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= 0.678 X(o=1.3,f=1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0233 USER MOD Set 1.3: A 6 THR OG1 : rot 176:sc= 0.589 USER MOD Single : A 7 CYS SG : rot 65:sc= 0.2 USER MOD Single : A 11 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0375) USER MOD Single : A 13 SER OG : rot 69:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.910 25.737 24.975 1.00 0.00 N ATOM 23 CA ASN A 3 47.478 24.427 25.333 1.00 0.00 C ATOM 24 C ASN A 3 46.697 23.386 24.525 1.00 0.00 C ATOM 25 O ASN A 3 45.506 23.154 24.767 1.00 0.00 O ATOM 26 CB ASN A 3 47.400 24.155 26.838 1.00 0.00 C ATOM 27 CG ASN A 3 47.872 22.731 27.123 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.810 22.223 26.523 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.162 21.988 27.936 1.00 0.00 N ATOM 0 HA ASN A 3 48.541 24.390 25.095 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.019 24.870 27.380 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.377 24.288 27.190 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.395 21.003 28.061 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.377 22.395 28.444 1.00 0.00 H new ATOM 36 N LEU A 4 47.380 22.667 23.623 1.00 0.00 N ATOM 37 CA LEU A 4 46.891 21.548 22.779 1.00 0.00 C ATOM 38 C LEU A 4 45.802 20.656 23.407 1.00 0.00 C ATOM 39 O LEU A 4 44.670 20.666 22.941 1.00 0.00 O ATOM 40 CB LEU A 4 48.042 20.755 22.160 1.00 0.00 C ATOM 41 CG LEU A 4 49.076 21.585 21.384 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.180 20.659 20.871 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.479 22.318 20.185 1.00 0.00 C ATOM 0 H LEU A 4 48.365 22.861 23.445 1.00 0.00 H new ATOM 0 HA LEU A 4 46.356 22.038 21.966 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.557 20.216 22.955 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.624 20.007 21.487 1.00 0.00 H new ATOM 0 HG LEU A 4 49.461 22.334 22.076 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.917 21.242 20.319 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.664 20.168 21.715 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.747 19.906 20.213 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.260 22.886 19.680 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.051 21.594 19.492 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.699 22.999 20.526 1.00 0.00 H new ATOM 55 N SER A 5 46.152 19.910 24.448 1.00 0.00 N ATOM 56 CA SER A 5 45.239 18.985 25.130 1.00 0.00 C ATOM 57 C SER A 5 43.978 19.694 25.654 1.00 0.00 C ATOM 58 O SER A 5 42.860 19.233 25.387 1.00 0.00 O ATOM 59 CB SER A 5 45.963 18.199 26.236 1.00 0.00 C ATOM 60 OG SER A 5 46.806 19.010 27.026 1.00 0.00 O ATOM 0 H SER A 5 47.089 19.927 24.852 1.00 0.00 H new ATOM 0 HA SER A 5 44.898 18.262 24.388 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.223 17.720 26.877 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.554 17.404 25.782 1.00 0.00 H new ATOM 0 HG SER A 5 47.239 18.461 27.713 1.00 0.00 H new ATOM 66 N THR A 6 44.117 20.846 26.345 1.00 0.00 N ATOM 67 CA THR A 6 42.975 21.625 26.863 1.00 0.00 C ATOM 68 C THR A 6 42.122 22.159 25.706 1.00 0.00 C ATOM 69 O THR A 6 40.895 22.134 25.790 1.00 0.00 O ATOM 70 CB THR A 6 43.440 22.774 27.774 1.00 0.00 C ATOM 71 OG1 THR A 6 44.433 22.329 28.667 1.00 0.00 O ATOM 72 CG2 THR A 6 42.311 23.286 28.652 1.00 0.00 C ATOM 0 H THR A 6 45.024 21.261 26.559 1.00 0.00 H new ATOM 0 HA THR A 6 42.363 20.956 27.468 1.00 0.00 H new ATOM 0 HB THR A 6 43.806 23.555 27.107 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.763 23.087 29.193 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.678 24.097 29.281 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.499 23.653 28.024 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.944 22.476 29.282 1.00 0.00 H new ATOM 80 N CYS A 7 42.731 22.612 24.597 1.00 0.00 N ATOM 81 CA CYS A 7 42.023 23.126 23.415 1.00 0.00 C ATOM 82 C CYS A 7 41.173 22.013 22.784 1.00 0.00 C ATOM 83 O CYS A 7 40.008 22.244 22.447 1.00 0.00 O ATOM 84 CB CYS A 7 43.027 23.682 22.393 1.00 0.00 C ATOM 85 SG CYS A 7 43.904 25.186 22.891 1.00 0.00 S ATOM 0 H CYS A 7 43.746 22.631 24.496 1.00 0.00 H new ATOM 0 HA CYS A 7 41.362 23.936 23.724 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.764 22.908 22.178 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.496 23.884 21.463 1.00 0.00 H new ATOM 0 HG CYS A 7 44.669 24.925 23.909 1.00 0.00 H new ATOM 90 N VAL A 8 41.729 20.801 22.634 1.00 0.00 N ATOM 91 CA VAL A 8 41.008 19.628 22.087 1.00 0.00 C ATOM 92 C VAL A 8 39.847 19.295 23.039 1.00 0.00 C ATOM 93 O VAL A 8 38.733 19.133 22.541 1.00 0.00 O ATOM 94 CB VAL A 8 41.927 18.423 21.836 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.140 17.179 21.423 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.903 18.739 20.698 1.00 0.00 C ATOM 0 H VAL A 8 42.696 20.600 22.888 1.00 0.00 H new ATOM 0 HA VAL A 8 40.614 19.878 21.102 1.00 0.00 H new ATOM 0 HB VAL A 8 42.451 18.228 22.772 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.829 16.351 21.256 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.439 16.913 22.214 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.590 17.385 20.505 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.551 17.880 20.526 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.343 18.959 19.789 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.510 19.603 20.969 1.00 0.00 H new ATOM 106 N LEU A 9 40.058 19.236 24.364 1.00 0.00 N ATOM 107 CA LEU A 9 38.997 18.946 25.304 1.00 0.00 C ATOM 108 C LEU A 9 37.874 20.003 25.172 1.00 0.00 C ATOM 109 O LEU A 9 36.693 19.654 25.277 1.00 0.00 O ATOM 110 CB LEU A 9 39.590 18.933 26.774 1.00 0.00 C ATOM 111 CG LEU A 9 40.378 17.649 27.067 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.275 17.872 28.293 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.444 16.473 27.375 1.00 0.00 C ATOM 0 H LEU A 9 40.968 19.389 24.798 1.00 0.00 H new ATOM 0 HA LEU A 9 38.570 17.967 25.089 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.241 19.796 26.909 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.777 19.031 27.493 1.00 0.00 H new ATOM 0 HG LEU A 9 40.968 17.414 26.181 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.836 16.962 28.504 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.969 18.688 28.092 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.657 18.125 29.155 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.037 15.581 27.577 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.836 16.710 28.248 1.00 0.00 H new ATOM 0 HD23 LEU A 9 38.794 16.290 26.519 1.00 0.00 H new ATOM 125 N GLY A 10 38.214 21.279 24.908 1.00 0.00 N ATOM 126 CA GLY A 10 37.267 22.377 24.722 1.00 0.00 C ATOM 127 C GLY A 10 36.437 22.169 23.487 1.00 0.00 C ATOM 128 O GLY A 10 35.206 22.176 23.543 1.00 0.00 O ATOM 0 H GLY A 10 39.186 21.575 24.817 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.616 22.452 25.593 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.808 23.320 24.646 1.00 0.00 H new ATOM 132 N LYS A 11 37.076 21.930 22.323 1.00 0.00 N ATOM 133 CA LYS A 11 36.385 21.654 21.036 1.00 0.00 C ATOM 134 C LYS A 11 35.514 20.399 21.142 1.00 0.00 C ATOM 135 O LYS A 11 34.346 20.428 20.734 1.00 0.00 O ATOM 136 CB LYS A 11 37.389 21.552 19.886 1.00 0.00 C ATOM 137 CG LYS A 11 37.861 22.933 19.399 1.00 0.00 C ATOM 138 CD LYS A 11 36.816 23.632 18.500 1.00 0.00 C ATOM 139 CE LYS A 11 37.139 25.108 18.219 1.00 0.00 C ATOM 140 NZ LYS A 11 36.970 25.951 19.426 1.00 0.00 N ATOM 0 H LYS A 11 38.093 21.922 22.244 1.00 0.00 H new ATOM 0 HA LYS A 11 35.724 22.493 20.817 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.251 20.969 20.210 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.933 21.013 19.056 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.075 23.565 20.261 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.794 22.821 18.847 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.747 23.097 17.553 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.837 23.566 18.975 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.164 25.193 17.858 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.490 25.477 17.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.115 26.950 19.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.010 25.825 19.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.666 25.671 20.146 1.00 0.00 H new ATOM 154 N LEU A 12 36.034 19.334 21.761 1.00 0.00 N ATOM 155 CA LEU A 12 35.331 18.075 22.014 1.00 0.00 C ATOM 156 C LEU A 12 34.058 18.372 22.840 1.00 0.00 C ATOM 157 O LEU A 12 32.986 17.893 22.483 1.00 0.00 O ATOM 158 CB LEU A 12 36.280 17.102 22.719 1.00 0.00 C ATOM 159 CG LEU A 12 35.674 15.746 23.097 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.209 14.953 21.880 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.730 14.912 23.831 1.00 0.00 C ATOM 0 H LEU A 12 36.992 19.326 22.112 1.00 0.00 H new ATOM 0 HA LEU A 12 35.017 17.603 21.083 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.140 16.928 22.072 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.654 17.579 23.625 1.00 0.00 H new ATOM 0 HG LEU A 12 34.807 15.945 23.726 1.00 0.00 H new ATOM 0 HD11 LEU A 12 34.788 14.001 22.205 1.00 0.00 H new ATOM 0 HD12 LEU A 12 34.449 15.522 21.344 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.057 14.769 21.220 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.306 13.946 24.103 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.591 14.760 23.180 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.046 15.437 24.733 1.00 0.00 H new ATOM 173 N SER A 13 34.168 19.197 23.898 1.00 0.00 N ATOM 174 CA SER A 13 33.032 19.608 24.732 1.00 0.00 C ATOM 175 C SER A 13 32.011 20.397 23.894 1.00 0.00 C ATOM 176 O SER A 13 30.814 20.158 24.037 1.00 0.00 O ATOM 177 CB SER A 13 33.483 20.435 25.935 1.00 0.00 C ATOM 178 OG SER A 13 34.409 19.709 26.721 1.00 0.00 O ATOM 0 H SER A 13 35.057 19.598 24.197 1.00 0.00 H new ATOM 0 HA SER A 13 32.558 18.703 25.112 1.00 0.00 H new ATOM 0 HB2 SER A 13 33.938 21.365 25.594 1.00 0.00 H new ATOM 0 HB3 SER A 13 32.618 20.707 26.541 1.00 0.00 H new ATOM 0 HG SER A 13 35.250 19.610 26.228 1.00 0.00 H new