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= 0.981 K(o=1.9,f=1.3) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0.0846 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.788 USER MOD Single : A 7 CYS SG : rot 75:sc= 0.535 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 75:sc= 0.621 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.452 25.425 26.097 1.00 0.00 N ATOM 23 CA ASN A 3 48.007 24.071 25.794 1.00 0.00 C ATOM 24 C ASN A 3 47.025 23.367 24.867 1.00 0.00 C ATOM 25 O ASN A 3 45.916 23.029 25.298 1.00 0.00 O ATOM 26 CB ASN A 3 48.269 23.297 27.084 1.00 0.00 C ATOM 27 CG ASN A 3 48.850 21.935 26.714 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.808 21.841 25.969 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.238 20.850 27.122 1.00 0.00 N ATOM 0 HA ASN A 3 48.972 24.143 25.293 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.962 23.845 27.722 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.345 23.175 27.649 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.565 19.934 26.815 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.435 20.922 27.746 1.00 0.00 H new ATOM 36 N LEU A 4 47.424 23.136 23.608 1.00 0.00 N ATOM 37 CA LEU A 4 46.594 22.491 22.587 1.00 0.00 C ATOM 38 C LEU A 4 45.849 21.236 23.019 1.00 0.00 C ATOM 39 O LEU A 4 44.624 21.220 22.919 1.00 0.00 O ATOM 40 CB LEU A 4 47.407 22.294 21.292 1.00 0.00 C ATOM 41 CG LEU A 4 46.530 21.977 20.056 1.00 0.00 C ATOM 42 CD1 LEU A 4 45.723 23.195 19.587 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.414 21.529 18.892 1.00 0.00 C ATOM 0 H LEU A 4 48.349 23.398 23.267 1.00 0.00 H new ATOM 0 HA LEU A 4 45.775 23.185 22.397 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.986 23.196 21.095 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.120 21.483 21.440 1.00 0.00 H new ATOM 0 HG LEU A 4 45.839 21.189 20.356 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.124 22.922 18.718 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.066 23.527 20.391 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.405 24.002 19.319 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.790 21.308 18.026 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.115 22.325 18.640 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.967 20.635 19.179 1.00 0.00 H new ATOM 55 N SER A 5 46.536 20.196 23.533 1.00 0.00 N ATOM 56 CA SER A 5 45.888 18.938 23.927 1.00 0.00 C ATOM 57 C SER A 5 44.787 19.137 24.978 1.00 0.00 C ATOM 58 O SER A 5 43.703 18.567 24.834 1.00 0.00 O ATOM 59 CB SER A 5 46.915 17.897 24.374 1.00 0.00 C ATOM 60 OG SER A 5 47.739 18.386 25.423 1.00 0.00 O ATOM 0 H SER A 5 47.545 20.208 23.684 1.00 0.00 H new ATOM 0 HA SER A 5 45.391 18.554 23.036 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.399 16.997 24.707 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.537 17.612 23.525 1.00 0.00 H new ATOM 0 HG SER A 5 48.382 17.694 25.684 1.00 0.00 H new ATOM 66 N THR A 6 45.016 19.978 25.993 1.00 0.00 N ATOM 67 CA THR A 6 44.007 20.285 27.027 1.00 0.00 C ATOM 68 C THR A 6 42.820 21.022 26.391 1.00 0.00 C ATOM 69 O THR A 6 41.668 20.710 26.695 1.00 0.00 O ATOM 70 CB THR A 6 44.593 21.113 28.178 1.00 0.00 C ATOM 71 OG1 THR A 6 45.814 20.562 28.616 1.00 0.00 O ATOM 72 CG2 THR A 6 43.668 21.142 29.396 1.00 0.00 C ATOM 0 H THR A 6 45.902 20.466 26.125 1.00 0.00 H new ATOM 0 HA THR A 6 43.667 19.340 27.451 1.00 0.00 H new ATOM 0 HB THR A 6 44.726 22.120 27.784 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.173 21.104 29.349 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.124 21.740 30.185 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.711 21.581 29.116 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.509 20.126 29.756 1.00 0.00 H new ATOM 80 N CYS A 7 43.077 21.981 25.484 1.00 0.00 N ATOM 81 CA CYS A 7 42.025 22.721 24.764 1.00 0.00 C ATOM 82 C CYS A 7 41.212 21.761 23.869 1.00 0.00 C ATOM 83 O CYS A 7 39.980 21.837 23.858 1.00 0.00 O ATOM 84 CB CYS A 7 42.628 23.875 24.005 1.00 0.00 C ATOM 85 SG CYS A 7 43.513 25.080 25.027 1.00 0.00 S ATOM 0 H CYS A 7 44.023 22.266 25.229 1.00 0.00 H new ATOM 0 HA CYS A 7 41.321 23.150 25.477 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.316 23.480 23.257 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.834 24.391 23.466 1.00 0.00 H new ATOM 0 HG CYS A 7 44.660 24.585 25.387 1.00 0.00 H new ATOM 90 N VAL A 8 41.867 20.784 23.234 1.00 0.00 N ATOM 91 CA VAL A 8 41.231 19.754 22.412 1.00 0.00 C ATOM 92 C VAL A 8 40.346 18.870 23.292 1.00 0.00 C ATOM 93 O VAL A 8 39.215 18.590 22.927 1.00 0.00 O ATOM 94 CB VAL A 8 42.272 18.914 21.612 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.673 17.666 20.956 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.839 19.781 20.478 1.00 0.00 C ATOM 0 H VAL A 8 42.881 20.687 23.280 1.00 0.00 H new ATOM 0 HA VAL A 8 40.606 20.247 21.667 1.00 0.00 H new ATOM 0 HB VAL A 8 43.029 18.597 22.329 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.453 17.129 20.416 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.251 17.018 21.724 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.888 17.962 20.260 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.569 19.205 19.910 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.029 20.092 19.818 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.321 20.662 20.900 1.00 0.00 H new ATOM 106 N LEU A 9 40.772 18.482 24.505 1.00 0.00 N ATOM 107 CA LEU A 9 39.945 17.692 25.458 1.00 0.00 C ATOM 108 C LEU A 9 38.711 18.501 25.881 1.00 0.00 C ATOM 109 O LEU A 9 37.603 17.953 25.966 1.00 0.00 O ATOM 110 CB LEU A 9 40.814 17.254 26.656 1.00 0.00 C ATOM 111 CG LEU A 9 41.640 16.005 26.337 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.851 15.899 27.267 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.798 14.738 26.506 1.00 0.00 C ATOM 0 H LEU A 9 41.701 18.704 24.862 1.00 0.00 H new ATOM 0 HA LEU A 9 39.577 16.786 24.976 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.482 18.069 26.937 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.174 17.056 27.516 1.00 0.00 H new ATOM 0 HG LEU A 9 41.973 16.096 25.303 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.422 15.004 27.021 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.483 16.778 27.143 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.512 15.840 28.301 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.406 13.864 26.274 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.444 14.671 27.535 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.944 14.776 25.830 1.00 0.00 H new ATOM 125 N GLY A 10 38.878 19.811 26.113 1.00 0.00 N ATOM 126 CA GLY A 10 37.795 20.722 26.475 1.00 0.00 C ATOM 127 C GLY A 10 36.794 20.776 25.309 1.00 0.00 C ATOM 128 O GLY A 10 35.588 20.698 25.526 1.00 0.00 O ATOM 0 H GLY A 10 39.787 20.270 26.052 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.300 20.380 27.384 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.190 21.717 26.682 1.00 0.00 H new ATOM 132 N LYS A 11 37.325 20.829 24.071 1.00 0.00 N ATOM 133 CA LYS A 11 36.542 20.826 22.825 1.00 0.00 C ATOM 134 C LYS A 11 35.832 19.488 22.668 1.00 0.00 C ATOM 135 O LYS A 11 34.636 19.523 22.451 1.00 0.00 O ATOM 136 CB LYS A 11 37.420 21.154 21.598 1.00 0.00 C ATOM 137 CG LYS A 11 37.321 22.630 21.191 1.00 0.00 C ATOM 138 CD LYS A 11 35.933 22.929 20.614 1.00 0.00 C ATOM 139 CE LYS A 11 35.829 24.278 19.906 1.00 0.00 C ATOM 140 NZ LYS A 11 34.457 24.418 19.372 1.00 0.00 N ATOM 0 H LYS A 11 38.331 20.876 23.909 1.00 0.00 H new ATOM 0 HA LYS A 11 35.790 21.613 22.886 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.459 20.909 21.821 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.118 20.527 20.759 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.508 23.266 22.056 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.088 22.863 20.452 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.666 22.140 19.911 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.201 22.897 21.421 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.051 25.089 20.600 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.559 24.340 19.099 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.366 25.332 18.885 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.266 23.647 18.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.774 24.373 20.155 1.00 0.00 H new ATOM 154 N LEU A 12 36.480 18.334 22.856 1.00 0.00 N ATOM 155 CA LEU A 12 35.849 17.001 22.778 1.00 0.00 C ATOM 156 C LEU A 12 34.626 16.981 23.701 1.00 0.00 C ATOM 157 O LEU A 12 33.554 16.557 23.294 1.00 0.00 O ATOM 158 CB LEU A 12 36.844 15.899 23.183 1.00 0.00 C ATOM 159 CG LEU A 12 37.839 15.468 22.096 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.894 14.540 22.711 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.144 14.694 20.966 1.00 0.00 C ATOM 0 H LEU A 12 37.476 18.293 23.071 1.00 0.00 H new ATOM 0 HA LEU A 12 35.541 16.807 21.751 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.408 16.245 24.049 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.278 15.023 23.500 1.00 0.00 H new ATOM 0 HG LEU A 12 38.290 16.373 21.688 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.602 14.233 21.941 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.426 15.068 23.503 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.405 13.659 23.127 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.880 14.406 20.216 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.673 13.800 21.374 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.385 15.326 20.505 1.00 0.00 H new ATOM 173 N SER A 13 34.778 17.489 24.928 1.00 0.00 N ATOM 174 CA SER A 13 33.691 17.598 25.909 1.00 0.00 C ATOM 175 C SER A 13 32.579 18.531 25.398 1.00 0.00 C ATOM 176 O SER A 13 31.402 18.188 25.489 1.00 0.00 O ATOM 177 CB SER A 13 34.232 18.061 27.267 1.00 0.00 C ATOM 178 OG SER A 13 35.322 17.248 27.681 1.00 0.00 O ATOM 0 H SER A 13 35.671 17.841 25.273 1.00 0.00 H new ATOM 0 HA SER A 13 33.252 16.610 26.045 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.553 19.101 27.200 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.438 18.020 28.013 1.00 0.00 H new ATOM 0 HG SER A 13 36.121 17.483 27.164 1.00 0.00 H new