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= 0.883 X(o=1.7,f=1.4) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.326 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.511 USER MOD Single : A 7 CYS SG : rot 70:sc= 0.274 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 47.712 24.251 27.390 1.00 0.00 N ATOM 23 CA ASN A 3 48.181 22.952 26.877 1.00 0.00 C ATOM 24 C ASN A 3 47.315 22.496 25.699 1.00 0.00 C ATOM 25 O ASN A 3 46.153 22.148 25.897 1.00 0.00 O ATOM 26 CB ASN A 3 48.210 21.888 27.991 1.00 0.00 C ATOM 27 CG ASN A 3 48.642 20.543 27.411 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.487 20.456 26.533 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.044 19.460 27.828 1.00 0.00 N ATOM 0 HA ASN A 3 49.203 23.078 26.520 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.898 22.192 28.779 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.224 21.798 28.446 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.284 18.556 27.421 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.337 19.518 28.560 1.00 0.00 H new ATOM 36 N LEU A 4 47.886 22.488 24.492 1.00 0.00 N ATOM 37 CA LEU A 4 47.217 22.140 23.236 1.00 0.00 C ATOM 38 C LEU A 4 46.455 20.802 23.267 1.00 0.00 C ATOM 39 O LEU A 4 45.296 20.790 22.847 1.00 0.00 O ATOM 40 CB LEU A 4 48.214 22.207 22.072 1.00 0.00 C ATOM 41 CG LEU A 4 49.027 23.514 21.962 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.871 23.504 20.686 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.151 24.768 21.947 1.00 0.00 C ATOM 0 H LEU A 4 48.867 22.734 24.358 1.00 0.00 H new ATOM 0 HA LEU A 4 46.438 22.888 23.085 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.911 21.374 22.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.667 22.061 21.140 1.00 0.00 H new ATOM 0 HG LEU A 4 49.657 23.553 22.851 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.440 24.431 20.619 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.557 22.658 20.710 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.217 23.416 19.818 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.783 25.652 21.868 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.474 24.729 21.094 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.571 24.818 22.868 1.00 0.00 H new ATOM 55 N SER A 5 47.034 19.703 23.766 1.00 0.00 N ATOM 56 CA SER A 5 46.327 18.399 23.870 1.00 0.00 C ATOM 57 C SER A 5 45.050 18.522 24.705 1.00 0.00 C ATOM 58 O SER A 5 43.977 18.126 24.245 1.00 0.00 O ATOM 59 CB SER A 5 47.254 17.297 24.380 1.00 0.00 C ATOM 60 OG SER A 5 47.869 17.658 25.601 1.00 0.00 O ATOM 0 H SER A 5 47.995 19.681 24.108 1.00 0.00 H new ATOM 0 HA SER A 5 46.019 18.106 22.866 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.686 16.377 24.516 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.020 17.091 23.633 1.00 0.00 H new ATOM 0 HG SER A 5 48.454 16.931 25.900 1.00 0.00 H new ATOM 66 N THR A 6 45.131 19.157 25.881 1.00 0.00 N ATOM 67 CA THR A 6 43.974 19.375 26.757 1.00 0.00 C ATOM 68 C THR A 6 42.969 20.322 26.066 1.00 0.00 C ATOM 69 O THR A 6 41.767 20.080 26.176 1.00 0.00 O ATOM 70 CB THR A 6 44.387 19.955 28.126 1.00 0.00 C ATOM 71 OG1 THR A 6 45.384 19.148 28.721 1.00 0.00 O ATOM 72 CG2 THR A 6 43.233 20.030 29.126 1.00 0.00 C ATOM 0 H THR A 6 46.003 19.535 26.252 1.00 0.00 H new ATOM 0 HA THR A 6 43.507 18.407 26.938 1.00 0.00 H new ATOM 0 HB THR A 6 44.743 20.963 27.915 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.638 19.528 29.588 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.593 20.447 30.067 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.445 20.667 28.725 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.837 19.030 29.300 1.00 0.00 H new ATOM 80 N CYS A 7 43.417 21.348 25.323 1.00 0.00 N ATOM 81 CA CYS A 7 42.516 22.246 24.589 1.00 0.00 C ATOM 82 C CYS A 7 41.739 21.495 23.482 1.00 0.00 C ATOM 83 O CYS A 7 40.553 21.770 23.300 1.00 0.00 O ATOM 84 CB CYS A 7 43.272 23.450 24.008 1.00 0.00 C ATOM 85 SG CYS A 7 44.035 24.549 25.231 1.00 0.00 S ATOM 0 H CYS A 7 44.406 21.575 25.216 1.00 0.00 H new ATOM 0 HA CYS A 7 41.787 22.624 25.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.050 23.081 23.340 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.580 24.034 23.401 1.00 0.00 H new ATOM 0 HG CYS A 7 45.042 23.945 25.789 1.00 0.00 H new ATOM 90 N VAL A 8 42.354 20.508 22.805 1.00 0.00 N ATOM 91 CA VAL A 8 41.674 19.680 21.784 1.00 0.00 C ATOM 92 C VAL A 8 40.574 18.874 22.479 1.00 0.00 C ATOM 93 O VAL A 8 39.437 18.860 22.010 1.00 0.00 O ATOM 94 CB VAL A 8 42.674 18.757 21.033 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.974 17.693 20.170 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.562 19.583 20.103 1.00 0.00 C ATOM 0 H VAL A 8 43.333 20.260 22.947 1.00 0.00 H new ATOM 0 HA VAL A 8 41.232 20.325 21.024 1.00 0.00 H new ATOM 0 HB VAL A 8 43.257 18.258 21.807 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.723 17.079 19.670 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.352 17.062 20.804 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.350 18.183 19.423 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.257 18.924 19.584 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.941 20.103 19.373 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.122 20.313 20.688 1.00 0.00 H new ATOM 106 N LEU A 9 40.879 18.243 23.624 1.00 0.00 N ATOM 107 CA LEU A 9 39.890 17.492 24.417 1.00 0.00 C ATOM 108 C LEU A 9 38.776 18.442 24.891 1.00 0.00 C ATOM 109 O LEU A 9 37.605 18.081 24.852 1.00 0.00 O ATOM 110 CB LEU A 9 40.568 16.771 25.583 1.00 0.00 C ATOM 111 CG LEU A 9 41.539 15.649 25.162 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.327 15.161 26.370 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.801 14.452 24.557 1.00 0.00 C ATOM 0 H LEU A 9 41.816 18.238 24.026 1.00 0.00 H new ATOM 0 HA LEU A 9 39.432 16.724 23.794 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.114 17.503 26.178 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.799 16.346 26.228 1.00 0.00 H new ATOM 0 HG LEU A 9 42.206 16.070 24.409 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.010 14.369 26.063 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.897 15.989 26.791 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.639 14.775 27.122 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.522 13.685 24.274 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.106 14.044 25.291 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.248 14.774 23.674 1.00 0.00 H new ATOM 125 N GLY A 10 39.116 19.687 25.236 1.00 0.00 N ATOM 126 CA GLY A 10 38.158 20.738 25.629 1.00 0.00 C ATOM 127 C GLY A 10 37.195 21.039 24.476 1.00 0.00 C ATOM 128 O GLY A 10 35.994 21.103 24.696 1.00 0.00 O ATOM 0 H GLY A 10 40.085 20.005 25.252 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.596 20.418 26.507 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.696 21.644 25.908 1.00 0.00 H new ATOM 132 N LYS A 11 37.702 21.222 23.231 1.00 0.00 N ATOM 133 CA LYS A 11 36.867 21.466 22.044 1.00 0.00 C ATOM 134 C LYS A 11 35.948 20.253 21.817 1.00 0.00 C ATOM 135 O LYS A 11 34.769 20.463 21.543 1.00 0.00 O ATOM 136 CB LYS A 11 37.731 21.748 20.798 1.00 0.00 C ATOM 137 CG LYS A 11 38.466 23.099 20.821 1.00 0.00 C ATOM 138 CD LYS A 11 37.532 24.315 20.731 1.00 0.00 C ATOM 139 CE LYS A 11 38.361 25.602 20.677 1.00 0.00 C ATOM 140 NZ LYS A 11 37.523 26.817 20.775 1.00 0.00 N ATOM 0 H LYS A 11 38.702 21.203 23.029 1.00 0.00 H new ATOM 0 HA LYS A 11 36.257 22.353 22.215 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.467 20.951 20.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.094 21.711 19.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.050 23.169 21.739 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.171 23.132 19.991 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.904 24.238 19.843 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.865 24.337 21.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.087 25.598 21.490 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.926 25.628 19.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.129 27.661 20.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.847 26.837 19.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.003 26.808 21.675 1.00 0.00 H new ATOM 154 N LEU A 12 36.455 19.034 21.974 1.00 0.00 N ATOM 155 CA LEU A 12 35.646 17.814 21.837 1.00 0.00 C ATOM 156 C LEU A 12 34.505 17.838 22.872 1.00 0.00 C ATOM 157 O LEU A 12 33.364 17.548 22.531 1.00 0.00 O ATOM 158 CB LEU A 12 36.542 16.568 21.928 1.00 0.00 C ATOM 159 CG LEU A 12 37.388 16.336 20.655 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.567 15.413 20.958 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.557 15.698 19.538 1.00 0.00 C ATOM 0 H LEU A 12 37.434 18.858 22.199 1.00 0.00 H new ATOM 0 HA LEU A 12 35.178 17.772 20.854 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.207 16.668 22.786 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.919 15.692 22.108 1.00 0.00 H new ATOM 0 HG LEU A 12 37.745 17.312 20.327 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.152 15.260 20.051 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.196 15.866 21.724 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.195 14.453 21.316 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.183 15.549 18.658 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.171 14.736 19.876 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.724 16.354 19.284 1.00 0.00 H new ATOM 173 N SER A 13 34.779 18.279 24.117 1.00 0.00 N ATOM 174 CA SER A 13 33.760 18.367 25.162 1.00 0.00 C ATOM 175 C SER A 13 32.689 19.413 24.780 1.00 0.00 C ATOM 176 O SER A 13 31.521 19.209 25.093 1.00 0.00 O ATOM 177 CB SER A 13 34.371 18.722 26.543 1.00 0.00 C ATOM 178 OG SER A 13 35.130 17.614 27.031 1.00 0.00 O ATOM 0 H SER A 13 35.707 18.580 24.416 1.00 0.00 H new ATOM 0 HA SER A 13 33.298 17.383 25.245 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.009 19.602 26.454 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.579 18.972 27.249 1.00 0.00 H new ATOM 0 HG SER A 13 35.517 17.841 27.903 1.00 0.00 H new