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= 0.833 X(o=1.6,f=1.2) USER MOD Set 1.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.731 USER MOD Single : A 7 CYS SG : rot 62:sc= 0.527 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 73:sc= 1.24 USER MOD ----------------------------------------------------------------- ATOM 22 N ASN A 3 46.042 25.238 27.670 1.00 0.00 N ATOM 23 CA ASN A 3 46.952 24.154 27.286 1.00 0.00 C ATOM 24 C ASN A 3 46.375 23.436 26.058 1.00 0.00 C ATOM 25 O ASN A 3 45.328 22.800 26.168 1.00 0.00 O ATOM 26 CB ASN A 3 47.146 23.204 28.482 1.00 0.00 C ATOM 27 CG ASN A 3 48.098 22.082 28.113 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.232 22.312 27.730 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.661 20.848 28.173 1.00 0.00 N ATOM 0 HA ASN A 3 47.934 24.544 27.017 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.538 23.757 29.335 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.185 22.790 28.786 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.270 20.077 27.899 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.712 20.658 28.494 1.00 0.00 H new ATOM 36 N LEU A 4 47.051 23.543 24.907 1.00 0.00 N ATOM 37 CA LEU A 4 46.654 22.992 23.601 1.00 0.00 C ATOM 38 C LEU A 4 45.949 21.627 23.653 1.00 0.00 C ATOM 39 O LEU A 4 44.767 21.560 23.317 1.00 0.00 O ATOM 40 CB LEU A 4 47.865 23.009 22.651 1.00 0.00 C ATOM 41 CG LEU A 4 47.526 22.657 21.189 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.667 23.732 20.518 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.814 22.518 20.383 1.00 0.00 C ATOM 0 H LEU A 4 47.938 24.043 24.857 1.00 0.00 H new ATOM 0 HA LEU A 4 45.876 23.646 23.206 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.320 23.999 22.678 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.611 22.305 23.019 1.00 0.00 H new ATOM 0 HG LEU A 4 46.966 21.722 21.209 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.455 23.439 19.490 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.730 23.843 21.065 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.203 24.681 20.521 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.572 22.269 19.350 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.364 23.459 20.410 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.428 21.726 20.812 1.00 0.00 H new ATOM 55 N SER A 5 46.620 20.554 24.093 1.00 0.00 N ATOM 56 CA SER A 5 46.043 19.196 24.154 1.00 0.00 C ATOM 57 C SER A 5 44.727 19.152 24.938 1.00 0.00 C ATOM 58 O SER A 5 43.727 18.623 24.450 1.00 0.00 O ATOM 59 CB SER A 5 47.041 18.188 24.739 1.00 0.00 C ATOM 60 OG SER A 5 47.463 18.560 26.043 1.00 0.00 O ATOM 0 H SER A 5 47.585 20.600 24.420 1.00 0.00 H new ATOM 0 HA SER A 5 45.823 18.913 23.125 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.582 17.200 24.774 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.909 18.113 24.084 1.00 0.00 H new ATOM 0 HG SER A 5 48.096 17.895 26.384 1.00 0.00 H new ATOM 66 N THR A 6 44.699 19.763 26.127 1.00 0.00 N ATOM 67 CA THR A 6 43.499 19.851 26.971 1.00 0.00 C ATOM 68 C THR A 6 42.389 20.617 26.240 1.00 0.00 C ATOM 69 O THR A 6 41.231 20.220 26.353 1.00 0.00 O ATOM 70 CB THR A 6 43.798 20.525 28.322 1.00 0.00 C ATOM 71 OG1 THR A 6 44.980 19.991 28.888 1.00 0.00 O ATOM 72 CG2 THR A 6 42.683 20.285 29.339 1.00 0.00 C ATOM 0 H THR A 6 45.516 20.216 26.536 1.00 0.00 H new ATOM 0 HA THR A 6 43.166 18.833 27.172 1.00 0.00 H new ATOM 0 HB THR A 6 43.895 21.591 28.116 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.159 20.430 29.746 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.935 20.778 30.278 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.747 20.691 28.955 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.571 19.214 29.510 1.00 0.00 H new ATOM 80 N CYS A 7 42.716 21.657 25.470 1.00 0.00 N ATOM 81 CA CYS A 7 41.724 22.395 24.693 1.00 0.00 C ATOM 82 C CYS A 7 41.138 21.510 23.577 1.00 0.00 C ATOM 83 O CYS A 7 39.940 21.600 23.325 1.00 0.00 O ATOM 84 CB CYS A 7 42.315 23.701 24.150 1.00 0.00 C ATOM 85 SG CYS A 7 42.959 24.810 25.435 1.00 0.00 S ATOM 0 H CYS A 7 43.669 22.007 25.369 1.00 0.00 H new ATOM 0 HA CYS A 7 40.900 22.670 25.351 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.119 23.462 23.454 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.547 24.227 23.582 1.00 0.00 H new ATOM 0 HG CYS A 7 43.924 24.219 26.075 1.00 0.00 H new ATOM 90 N VAL A 8 41.933 20.650 22.912 1.00 0.00 N ATOM 91 CA VAL A 8 41.427 19.740 21.860 1.00 0.00 C ATOM 92 C VAL A 8 40.470 18.721 22.478 1.00 0.00 C ATOM 93 O VAL A 8 39.333 18.599 22.034 1.00 0.00 O ATOM 94 CB VAL A 8 42.524 19.009 21.054 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.897 18.308 19.830 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.609 19.950 20.517 1.00 0.00 C ATOM 0 H VAL A 8 42.935 20.565 23.084 1.00 0.00 H new ATOM 0 HA VAL A 8 40.911 20.376 21.141 1.00 0.00 H new ATOM 0 HB VAL A 8 42.980 18.303 21.748 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.676 17.795 19.266 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.155 17.584 20.166 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.417 19.050 19.192 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.348 19.373 19.961 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.155 20.690 19.858 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.096 20.457 21.350 1.00 0.00 H new ATOM 106 N LEU A 9 40.911 18.012 23.522 1.00 0.00 N ATOM 107 CA LEU A 9 40.089 17.029 24.258 1.00 0.00 C ATOM 108 C LEU A 9 38.833 17.702 24.853 1.00 0.00 C ATOM 109 O LEU A 9 37.728 17.148 24.769 1.00 0.00 O ATOM 110 CB LEU A 9 40.916 16.321 25.330 1.00 0.00 C ATOM 111 CG LEU A 9 42.117 15.513 24.801 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.860 14.880 25.976 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.708 14.397 23.835 1.00 0.00 C ATOM 0 H LEU A 9 41.859 18.101 23.889 1.00 0.00 H new ATOM 0 HA LEU A 9 39.750 16.268 23.555 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.282 17.067 26.036 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.262 15.649 25.886 1.00 0.00 H new ATOM 0 HG LEU A 9 42.750 16.213 24.256 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.710 14.308 25.604 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.215 15.663 26.646 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.186 14.217 26.518 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.597 13.864 23.497 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.040 13.702 24.344 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.196 14.829 22.976 1.00 0.00 H new ATOM 125 N GLY A 10 38.982 18.917 25.379 1.00 0.00 N ATOM 126 CA GLY A 10 37.892 19.742 25.938 1.00 0.00 C ATOM 127 C GLY A 10 36.888 20.104 24.828 1.00 0.00 C ATOM 128 O GLY A 10 35.685 20.024 25.054 1.00 0.00 O ATOM 0 H GLY A 10 39.891 19.376 25.433 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.385 19.199 26.736 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.301 20.650 26.381 1.00 0.00 H new ATOM 132 N LYS A 11 37.380 20.453 23.614 1.00 0.00 N ATOM 133 CA LYS A 11 36.543 20.799 22.465 1.00 0.00 C ATOM 134 C LYS A 11 35.805 19.535 21.997 1.00 0.00 C ATOM 135 O LYS A 11 34.595 19.602 21.856 1.00 0.00 O ATOM 136 CB LYS A 11 37.368 21.419 21.322 1.00 0.00 C ATOM 137 CG LYS A 11 37.313 22.949 21.440 1.00 0.00 C ATOM 138 CD LYS A 11 36.017 23.470 20.803 1.00 0.00 C ATOM 139 CE LYS A 11 35.654 24.868 21.284 1.00 0.00 C ATOM 140 NZ LYS A 11 34.389 25.300 20.655 1.00 0.00 N ATOM 0 H LYS A 11 38.379 20.499 23.415 1.00 0.00 H new ATOM 0 HA LYS A 11 35.819 21.556 22.767 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.401 21.074 21.373 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.973 21.101 20.357 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.359 23.245 22.488 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.177 23.393 20.945 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.127 23.479 19.719 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.201 22.786 21.035 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.552 24.874 22.369 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.452 25.567 21.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 34.145 26.255 20.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 34.501 25.310 19.621 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.629 24.639 20.914 1.00 0.00 H new ATOM 154 N LEU A 12 36.481 18.397 21.858 1.00 0.00 N ATOM 155 CA LEU A 12 35.845 17.126 21.479 1.00 0.00 C ATOM 156 C LEU A 12 34.748 16.806 22.494 1.00 0.00 C ATOM 157 O LEU A 12 33.629 16.464 22.114 1.00 0.00 O ATOM 158 CB LEU A 12 36.893 15.991 21.398 1.00 0.00 C ATOM 159 CG LEU A 12 37.842 16.094 20.198 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.974 15.077 20.359 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.134 15.806 18.870 1.00 0.00 C ATOM 0 H LEU A 12 37.488 18.324 22.004 1.00 0.00 H new ATOM 0 HA LEU A 12 35.398 17.216 20.489 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.483 15.991 22.314 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.373 15.034 21.354 1.00 0.00 H new ATOM 0 HG LEU A 12 38.221 17.116 20.175 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.651 15.148 19.507 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.523 15.286 21.277 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.556 14.072 20.408 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.848 15.892 18.051 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.722 14.797 18.889 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.327 16.524 18.724 1.00 0.00 H new ATOM 173 N SER A 13 35.001 17.036 23.802 1.00 0.00 N ATOM 174 CA SER A 13 34.036 16.839 24.882 1.00 0.00 C ATOM 175 C SER A 13 32.880 17.846 24.807 1.00 0.00 C ATOM 176 O SER A 13 31.725 17.481 25.062 1.00 0.00 O ATOM 177 CB SER A 13 34.711 16.948 26.257 1.00 0.00 C ATOM 178 OG SER A 13 35.786 16.037 26.368 1.00 0.00 O ATOM 0 H SER A 13 35.906 17.371 24.133 1.00 0.00 H new ATOM 0 HA SER A 13 33.632 15.834 24.757 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.074 17.965 26.408 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.980 16.751 27.041 1.00 0.00 H new ATOM 0 HG SER A 13 36.538 16.350 25.823 1.00 0.00 H new