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= 1.16 X(o=2.2,f=1.9) USER MOD Set 1.2: A 5 SER OG : rot -117:sc= 0.455 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.626 USER MOD Single : A 7 CYS SG : rot 72:sc= 0.373 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 71:sc= 0.0959 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 47.179 25.741 27.352 1.00 0.00 N ATOM 23 CA ASN A 3 47.798 24.411 27.240 1.00 0.00 C ATOM 24 C ASN A 3 47.146 23.623 26.087 1.00 0.00 C ATOM 25 O ASN A 3 45.966 23.294 26.163 1.00 0.00 O ATOM 26 CB ASN A 3 47.663 23.661 28.566 1.00 0.00 C ATOM 27 CG ASN A 3 48.199 22.244 28.420 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.194 22.006 27.755 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.493 21.256 28.915 1.00 0.00 N ATOM 0 HA ASN A 3 48.859 24.522 27.018 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.211 24.187 29.348 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.617 23.633 28.873 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.776 20.291 28.744 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.661 21.452 29.471 1.00 0.00 H new ATOM 36 N LEU A 4 47.919 23.289 25.051 1.00 0.00 N ATOM 37 CA LEU A 4 47.466 22.584 23.851 1.00 0.00 C ATOM 38 C LEU A 4 46.645 21.311 24.112 1.00 0.00 C ATOM 39 O LEU A 4 45.565 21.168 23.543 1.00 0.00 O ATOM 40 CB LEU A 4 48.650 22.305 22.915 1.00 0.00 C ATOM 41 CG LEU A 4 48.284 21.702 21.548 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.350 22.603 20.731 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.555 21.489 20.716 1.00 0.00 C ATOM 0 H LEU A 4 48.914 23.511 25.024 1.00 0.00 H new ATOM 0 HA LEU A 4 46.765 23.262 23.364 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.187 23.239 22.749 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.338 21.627 23.420 1.00 0.00 H new ATOM 0 HG LEU A 4 47.773 20.762 21.756 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.127 22.126 19.777 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.424 22.762 21.283 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.835 23.563 20.552 1.00 0.00 H new ATOM 0 HD21 LEU A 4 49.290 21.062 19.749 1.00 0.00 H new ATOM 0 HD22 LEU A 4 50.056 22.445 20.565 1.00 0.00 H new ATOM 0 HD23 LEU A 4 50.224 20.808 21.242 1.00 0.00 H new ATOM 55 N SER A 5 47.089 20.406 24.995 1.00 0.00 N ATOM 56 CA SER A 5 46.291 19.200 25.337 1.00 0.00 C ATOM 57 C SER A 5 44.917 19.551 25.899 1.00 0.00 C ATOM 58 O SER A 5 43.916 19.029 25.422 1.00 0.00 O ATOM 59 CB SER A 5 47.066 18.214 26.237 1.00 0.00 C ATOM 60 OG SER A 5 47.374 18.753 27.511 1.00 0.00 O ATOM 0 H SER A 5 47.982 20.475 25.484 1.00 0.00 H new ATOM 0 HA SER A 5 46.111 18.676 24.398 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.476 17.307 26.365 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.991 17.925 25.738 1.00 0.00 H new ATOM 0 HG SER A 5 48.347 18.808 27.617 1.00 0.00 H new ATOM 66 N THR A 6 44.853 20.480 26.867 1.00 0.00 N ATOM 67 CA THR A 6 43.601 20.930 27.470 1.00 0.00 C ATOM 68 C THR A 6 42.693 21.601 26.422 1.00 0.00 C ATOM 69 O THR A 6 41.489 21.340 26.439 1.00 0.00 O ATOM 70 CB THR A 6 43.844 21.890 28.654 1.00 0.00 C ATOM 71 OG1 THR A 6 44.729 21.321 29.596 1.00 0.00 O ATOM 72 CG2 THR A 6 42.564 22.180 29.430 1.00 0.00 C ATOM 0 H THR A 6 45.679 20.939 27.252 1.00 0.00 H new ATOM 0 HA THR A 6 43.098 20.043 27.856 1.00 0.00 H new ATOM 0 HB THR A 6 44.247 22.799 28.208 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.868 21.949 30.335 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.784 22.860 30.253 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.832 22.639 28.766 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.160 21.249 29.826 1.00 0.00 H new ATOM 80 N CYS A 7 43.265 22.331 25.460 1.00 0.00 N ATOM 81 CA CYS A 7 42.498 22.970 24.379 1.00 0.00 C ATOM 82 C CYS A 7 41.921 21.917 23.442 1.00 0.00 C ATOM 83 O CYS A 7 40.726 22.003 23.126 1.00 0.00 O ATOM 84 CB CYS A 7 43.379 23.968 23.631 1.00 0.00 C ATOM 85 SG CYS A 7 43.997 25.360 24.653 1.00 0.00 S ATOM 0 H CYS A 7 44.270 22.497 25.406 1.00 0.00 H new ATOM 0 HA CYS A 7 41.661 23.519 24.810 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.233 23.436 23.212 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.814 24.374 22.792 1.00 0.00 H new ATOM 0 HG CYS A 7 44.897 24.923 25.483 1.00 0.00 H new ATOM 90 N VAL A 8 42.674 20.867 23.031 1.00 0.00 N ATOM 91 CA VAL A 8 42.164 19.775 22.175 1.00 0.00 C ATOM 92 C VAL A 8 41.093 19.007 22.969 1.00 0.00 C ATOM 93 O VAL A 8 40.035 18.727 22.403 1.00 0.00 O ATOM 94 CB VAL A 8 43.284 18.849 21.689 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.735 17.651 20.902 1.00 0.00 C ATOM 96 CG2 VAL A 8 44.223 19.612 20.741 1.00 0.00 C ATOM 0 H VAL A 8 43.655 20.756 23.287 1.00 0.00 H new ATOM 0 HA VAL A 8 41.723 20.198 21.272 1.00 0.00 H new ATOM 0 HB VAL A 8 43.807 18.498 22.579 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.562 17.020 20.576 1.00 0.00 H new ATOM 0 HG12 VAL A 8 42.067 17.072 21.540 1.00 0.00 H new ATOM 0 HG13 VAL A 8 42.186 18.009 20.031 1.00 0.00 H new ATOM 0 HG21 VAL A 8 45.016 18.946 20.401 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.658 19.972 19.881 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.662 20.459 21.268 1.00 0.00 H new ATOM 106 N LEU A 9 41.299 18.736 24.268 1.00 0.00 N ATOM 107 CA LEU A 9 40.292 18.060 25.095 1.00 0.00 C ATOM 108 C LEU A 9 39.050 18.964 25.175 1.00 0.00 C ATOM 109 O LEU A 9 37.935 18.429 25.099 1.00 0.00 O ATOM 110 CB LEU A 9 40.864 17.797 26.516 1.00 0.00 C ATOM 111 CG LEU A 9 41.847 16.629 26.545 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.633 16.650 27.848 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.116 15.289 26.440 1.00 0.00 C ATOM 0 H LEU A 9 42.156 18.976 24.767 1.00 0.00 H new ATOM 0 HA LEU A 9 40.023 17.100 24.655 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.364 18.697 26.875 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.042 17.593 27.203 1.00 0.00 H new ATOM 0 HG LEU A 9 42.518 16.737 25.693 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.333 15.815 27.864 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.184 17.587 27.925 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.945 16.563 28.689 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.842 14.476 26.463 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.426 15.184 27.278 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.558 15.251 25.504 1.00 0.00 H new ATOM 125 N GLY A 10 39.167 20.309 25.215 1.00 0.00 N ATOM 126 CA GLY A 10 38.048 21.283 25.199 1.00 0.00 C ATOM 127 C GLY A 10 37.252 21.140 23.910 1.00 0.00 C ATOM 128 O GLY A 10 36.018 21.069 23.971 1.00 0.00 O ATOM 0 H GLY A 10 40.078 20.766 25.261 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.398 21.117 26.058 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.437 22.298 25.285 1.00 0.00 H new ATOM 132 N LYS A 11 37.917 20.948 22.744 1.00 0.00 N ATOM 133 CA LYS A 11 37.236 20.781 21.443 1.00 0.00 C ATOM 134 C LYS A 11 36.471 19.447 21.461 1.00 0.00 C ATOM 135 O LYS A 11 35.337 19.451 20.993 1.00 0.00 O ATOM 136 CB LYS A 11 38.253 20.800 20.286 1.00 0.00 C ATOM 137 CG LYS A 11 38.919 22.157 20.052 1.00 0.00 C ATOM 138 CD LYS A 11 37.962 23.192 19.457 1.00 0.00 C ATOM 139 CE LYS A 11 38.749 24.462 19.167 1.00 0.00 C ATOM 140 NZ LYS A 11 38.083 25.343 18.203 1.00 0.00 N ATOM 0 H LYS A 11 38.934 20.905 22.682 1.00 0.00 H new ATOM 0 HA LYS A 11 36.542 21.607 21.286 1.00 0.00 H new ATOM 0 HB2 LYS A 11 39.027 20.059 20.486 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.748 20.494 19.370 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.311 22.532 20.997 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.770 22.029 19.383 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.510 22.809 18.542 1.00 0.00 H new ATOM 0 HD3 LYS A 11 37.148 23.400 20.152 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.906 25.006 20.099 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.734 24.193 18.785 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.666 26.190 18.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.956 24.839 17.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.154 25.626 18.576 1.00 0.00 H new ATOM 154 N LEU A 12 37.029 18.383 22.032 1.00 0.00 N ATOM 155 CA LEU A 12 36.364 17.090 22.161 1.00 0.00 C ATOM 156 C LEU A 12 35.127 17.310 23.063 1.00 0.00 C ATOM 157 O LEU A 12 34.057 16.886 22.644 1.00 0.00 O ATOM 158 CB LEU A 12 37.318 16.014 22.707 1.00 0.00 C ATOM 159 CG LEU A 12 38.360 15.545 21.658 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.427 14.695 22.347 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.705 14.699 20.560 1.00 0.00 C ATOM 0 H LEU A 12 37.971 18.395 22.424 1.00 0.00 H new ATOM 0 HA LEU A 12 36.048 16.714 21.188 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.840 16.407 23.580 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.736 15.156 23.043 1.00 0.00 H new ATOM 0 HG LEU A 12 38.802 16.433 21.205 1.00 0.00 H new ATOM 0 HD11 LEU A 12 40.160 14.365 21.611 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.925 15.288 23.114 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.958 13.826 22.808 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.462 14.386 19.841 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.243 13.818 21.006 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.944 15.290 20.051 1.00 0.00 H new ATOM 173 N SER A 13 35.228 18.034 24.189 1.00 0.00 N ATOM 174 CA SER A 13 34.068 18.269 25.103 1.00 0.00 C ATOM 175 C SER A 13 33.017 19.107 24.358 1.00 0.00 C ATOM 176 O SER A 13 31.849 18.849 24.533 1.00 0.00 O ATOM 177 CB SER A 13 34.543 19.028 26.345 1.00 0.00 C ATOM 178 OG SER A 13 35.461 18.227 27.088 1.00 0.00 O ATOM 0 H SER A 13 36.095 18.472 24.500 1.00 0.00 H new ATOM 0 HA SER A 13 33.635 17.317 25.410 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.020 19.962 26.049 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.689 19.290 26.969 1.00 0.00 H new ATOM 0 HG SER A 13 36.308 18.161 26.599 1.00 0.00 H new