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= 1.12 K(o=2.2,f=1.6) USER MOD Set 1.2: A 5 SER OG : rot 80:sc= 0.364 USER MOD Set 1.3: A 6 THR OG1 : rot 180:sc= 0.718 USER MOD Single : A 7 CYS SG : rot 74:sc= 0.493 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 47.123 24.342 27.574 1.00 0.00 N ATOM 23 CA ASN A 3 47.759 23.212 26.894 1.00 0.00 C ATOM 24 C ASN A 3 46.936 22.800 25.668 1.00 0.00 C ATOM 25 O ASN A 3 45.773 22.432 25.824 1.00 0.00 O ATOM 26 CB ASN A 3 47.917 22.036 27.879 1.00 0.00 C ATOM 27 CG ASN A 3 48.439 20.816 27.147 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.337 20.907 26.330 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.842 19.672 27.350 1.00 0.00 N ATOM 0 HA ASN A 3 48.749 23.508 26.548 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.603 22.311 28.680 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.958 21.809 28.344 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.127 18.847 26.822 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.090 19.604 28.036 1.00 0.00 H new ATOM 36 N LEU A 4 47.540 22.824 24.475 1.00 0.00 N ATOM 37 CA LEU A 4 46.910 22.516 23.186 1.00 0.00 C ATOM 38 C LEU A 4 46.079 21.215 23.193 1.00 0.00 C ATOM 39 O LEU A 4 44.892 21.287 22.880 1.00 0.00 O ATOM 40 CB LEU A 4 47.977 22.480 22.074 1.00 0.00 C ATOM 41 CG LEU A 4 48.665 23.833 21.817 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.834 23.642 20.854 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.711 24.867 21.207 1.00 0.00 C ATOM 0 H LEU A 4 48.525 23.070 24.377 1.00 0.00 H new ATOM 0 HA LEU A 4 46.198 23.317 22.989 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.736 21.743 22.338 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.511 22.140 21.149 1.00 0.00 H new ATOM 0 HG LEU A 4 49.005 24.203 22.784 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.318 24.602 20.675 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.554 22.948 21.288 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.466 23.239 19.910 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.245 25.804 21.045 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.333 24.496 20.255 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.876 25.038 21.887 1.00 0.00 H new ATOM 55 N SER A 5 46.653 20.064 23.575 1.00 0.00 N ATOM 56 CA SER A 5 45.899 18.800 23.624 1.00 0.00 C ATOM 57 C SER A 5 44.675 18.880 24.548 1.00 0.00 C ATOM 58 O SER A 5 43.584 18.477 24.145 1.00 0.00 O ATOM 59 CB SER A 5 46.813 17.611 23.958 1.00 0.00 C ATOM 60 OG SER A 5 47.532 17.788 25.163 1.00 0.00 O ATOM 0 H SER A 5 47.631 19.981 23.853 1.00 0.00 H new ATOM 0 HA SER A 5 45.504 18.626 22.623 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.210 16.706 24.031 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.517 17.460 23.140 1.00 0.00 H new ATOM 0 HG SER A 5 46.950 17.582 25.924 1.00 0.00 H new ATOM 66 N THR A 6 44.812 19.427 25.762 1.00 0.00 N ATOM 67 CA THR A 6 43.675 19.587 26.690 1.00 0.00 C ATOM 68 C THR A 6 42.631 20.542 26.114 1.00 0.00 C ATOM 69 O THR A 6 41.440 20.299 26.255 1.00 0.00 O ATOM 70 CB THR A 6 44.094 20.035 28.104 1.00 0.00 C ATOM 71 OG1 THR A 6 45.266 19.375 28.534 1.00 0.00 O ATOM 72 CG2 THR A 6 43.023 19.703 29.148 1.00 0.00 C ATOM 0 H THR A 6 45.700 19.769 26.130 1.00 0.00 H new ATOM 0 HA THR A 6 43.235 18.596 26.798 1.00 0.00 H new ATOM 0 HB THR A 6 44.250 21.111 28.028 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.504 19.684 29.433 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.358 20.035 30.131 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.094 20.211 28.890 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.855 18.626 29.167 1.00 0.00 H new ATOM 80 N CYS A 7 43.046 21.615 25.436 1.00 0.00 N ATOM 81 CA CYS A 7 42.131 22.571 24.790 1.00 0.00 C ATOM 82 C CYS A 7 41.381 21.900 23.620 1.00 0.00 C ATOM 83 O CYS A 7 40.192 22.151 23.448 1.00 0.00 O ATOM 84 CB CYS A 7 42.861 23.846 24.394 1.00 0.00 C ATOM 85 SG CYS A 7 43.608 24.717 25.807 1.00 0.00 S ATOM 0 H CYS A 7 44.031 21.850 25.317 1.00 0.00 H new ATOM 0 HA CYS A 7 41.369 22.876 25.508 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.641 23.601 23.674 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.162 24.515 23.892 1.00 0.00 H new ATOM 0 HG CYS A 7 44.660 24.068 26.210 1.00 0.00 H new ATOM 90 N VAL A 8 42.038 21.023 22.842 1.00 0.00 N ATOM 91 CA VAL A 8 41.416 20.271 21.731 1.00 0.00 C ATOM 92 C VAL A 8 40.373 19.317 22.342 1.00 0.00 C ATOM 93 O VAL A 8 39.251 19.267 21.843 1.00 0.00 O ATOM 94 CB VAL A 8 42.476 19.511 20.908 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.894 18.379 20.053 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.184 20.493 19.959 1.00 0.00 C ATOM 0 H VAL A 8 43.028 20.812 22.966 1.00 0.00 H new ATOM 0 HA VAL A 8 40.929 20.954 21.036 1.00 0.00 H new ATOM 0 HB VAL A 8 43.160 19.068 21.631 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.697 17.889 19.502 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.401 17.652 20.698 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.170 18.790 19.350 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.934 19.959 19.376 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.452 20.940 19.286 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.668 21.277 20.542 1.00 0.00 H new ATOM 106 N LEU A 9 40.712 18.634 23.440 1.00 0.00 N ATOM 107 CA LEU A 9 39.775 17.769 24.134 1.00 0.00 C ATOM 108 C LEU A 9 38.608 18.626 24.679 1.00 0.00 C ATOM 109 O LEU A 9 37.451 18.212 24.618 1.00 0.00 O ATOM 110 CB LEU A 9 40.500 16.981 25.247 1.00 0.00 C ATOM 111 CG LEU A 9 41.485 15.929 24.699 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.428 15.459 25.803 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.766 14.701 24.134 1.00 0.00 C ATOM 0 H LEU A 9 41.639 18.670 23.864 1.00 0.00 H new ATOM 0 HA LEU A 9 39.359 17.031 23.448 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.041 17.680 25.885 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.759 16.485 25.874 1.00 0.00 H new ATOM 0 HG LEU A 9 42.040 16.413 23.896 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.117 14.717 25.401 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.993 16.309 26.185 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.848 15.015 26.612 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.502 13.989 23.760 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.174 14.232 24.920 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.110 15.006 23.319 1.00 0.00 H new ATOM 125 N GLY A 10 38.875 19.879 25.080 1.00 0.00 N ATOM 126 CA GLY A 10 37.872 20.855 25.536 1.00 0.00 C ATOM 127 C GLY A 10 36.906 21.174 24.405 1.00 0.00 C ATOM 128 O GLY A 10 35.700 21.183 24.615 1.00 0.00 O ATOM 0 H GLY A 10 39.824 20.253 25.096 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.326 20.455 26.390 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.366 21.767 25.872 1.00 0.00 H new ATOM 132 N LYS A 11 37.403 21.390 23.177 1.00 0.00 N ATOM 133 CA LYS A 11 36.578 21.656 21.973 1.00 0.00 C ATOM 134 C LYS A 11 35.671 20.441 21.734 1.00 0.00 C ATOM 135 O LYS A 11 34.492 20.608 21.444 1.00 0.00 O ATOM 136 CB LYS A 11 37.451 21.932 20.739 1.00 0.00 C ATOM 137 CG LYS A 11 38.198 23.274 20.776 1.00 0.00 C ATOM 138 CD LYS A 11 37.311 24.441 20.334 1.00 0.00 C ATOM 139 CE LYS A 11 38.140 25.723 20.350 1.00 0.00 C ATOM 140 NZ LYS A 11 37.339 26.912 19.978 1.00 0.00 N ATOM 0 H LYS A 11 38.404 21.386 22.983 1.00 0.00 H new ATOM 0 HA LYS A 11 35.976 22.549 22.139 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.179 21.128 20.637 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.821 21.906 19.850 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.561 23.458 21.787 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.073 23.219 20.128 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.918 24.258 19.334 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.454 24.537 21.001 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.562 25.868 21.344 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.977 25.621 19.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.943 27.759 20.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.957 26.787 19.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.555 27.027 20.651 1.00 0.00 H new ATOM 154 N LEU A 12 36.207 19.224 21.885 1.00 0.00 N ATOM 155 CA LEU A 12 35.434 17.989 21.740 1.00 0.00 C ATOM 156 C LEU A 12 34.360 17.927 22.853 1.00 0.00 C ATOM 157 O LEU A 12 33.234 17.502 22.587 1.00 0.00 O ATOM 158 CB LEU A 12 36.358 16.755 21.706 1.00 0.00 C ATOM 159 CG LEU A 12 37.247 16.696 20.451 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.299 15.599 20.611 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.446 16.391 19.182 1.00 0.00 C ATOM 0 H LEU A 12 37.190 19.070 22.111 1.00 0.00 H new ATOM 0 HA LEU A 12 34.913 17.985 20.783 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.992 16.760 22.592 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.749 15.852 21.755 1.00 0.00 H new ATOM 0 HG LEU A 12 37.708 17.678 20.349 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.925 15.562 19.719 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.919 15.814 21.481 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.804 14.637 20.747 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.119 16.360 18.325 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.950 15.426 19.288 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.698 17.169 19.028 1.00 0.00 H new ATOM 173 N SER A 13 34.653 18.424 24.065 1.00 0.00 N ATOM 174 CA SER A 13 33.685 18.488 25.164 1.00 0.00 C ATOM 175 C SER A 13 32.572 19.482 24.814 1.00 0.00 C ATOM 176 O SER A 13 31.424 19.270 25.203 1.00 0.00 O ATOM 177 CB SER A 13 34.317 18.839 26.514 1.00 0.00 C ATOM 178 OG SER A 13 35.115 17.767 26.970 1.00 0.00 O ATOM 0 H SER A 13 35.572 18.793 24.308 1.00 0.00 H new ATOM 0 HA SER A 13 33.269 17.487 25.280 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.924 19.739 26.417 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.537 19.058 27.243 1.00 0.00 H new ATOM 0 HG SER A 13 35.516 18.002 27.833 1.00 0.00 H new